N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide

C18H23N5O6 — CID 133065324

IUPACN-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NC[C@H]2OC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1
InChIInChI=1S/C18H23N5O6/c1-18(2)28-14-11(23-5-4-13(24)21-17(23)26)8-27-12(15(14)29-18)6-19-16(25)10-7-22(3)9-20-10/h4-5,7,9,11-12,14-15H,6,8H2,1-3H3,(H,19,25)(H,21,24,26)/t11-,12-,14+,15-/m1/s1
InChIKeyRGDNWKGKTZRMGF-RJZRQDKASA-N
MW405.41 g/mol
LogP-0.84
Rot. Bonds4

About N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide

N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide (PubChem CID 133065324) has the molecular formula C18H23N5O6 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide
PubChem CID133065324
Molecular FormulaC18H23N5O6
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC NameN-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NC[C@H]2OC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1
InChIInChI=1S/C18H23N5O6/c1-18(2)28-14-11(23-5-4-13(24)21-17(23)26)8-27-12(15(14)29-18)6-19-16(25)10-7-22(3)9-20-10/h4-5,7,9,11-12,14-15H,6,8H2,1-3H3,(H,19,25)(H,21,24,26)/t11-,12-,14+,15-/m1/s1
InChIKeyRGDNWKGKTZRMGF-RJZRQDKASA-N
XLogP-0.84
TPSA129.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide with MolForge

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Related Compounds

1-[(4S,6R)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 89495296
N-(cyclopropylmethyl)-1-methylimidazole-4-carboxamide
CID 130626722
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(4S,6R)-2,2-dimethyl-4-(phosphonatomethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 140695957
1-[(3aS,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione
CID 712440
1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl carbamate
CID 5271662
[[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 126639477
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1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione
CID 71171817
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CID 25223857
1-[(3aS,4R,6R,6aS)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 160933970

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide (CID 133065324) is N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NC[C@H]2OC[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(C)(C)O[C@@H]32)c1.
What is the InChIKey of N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide?
The InChIKey is RGDNWKGKTZRMGF-RJZRQDKASA-N. The full InChI is InChI=1S/C18H23N5O6/c1-18(2)28-14-11(23-5-4-13(24)21-17(23)26)8-27-12(15(14)29-18)6-19-16(25)10-7-22(3)9-20-10/h4-5,7,9,11-12,14-15H,6,8H2,1-3H3,(H,19,25)(H,21,24,26)/t11-,12-,14+,15-/m1/s1.
What are the key properties of N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide?
N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide has a molecular weight of 405.41 g/mol, XLogP of -0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7R,7aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 133065324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).