N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide

C19H17N7O6 — CID 162806634

IUPACN-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
SMILESO=C(N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccc2c(c1)OCO2)c1cncnc1
InChIInChI=1S/C19H17N7O6/c27-18(10-4-20-8-21-5-10)22-12-6-28-17-13(7-29-16(12)17)26-19(23-24-25-26)32-11-1-2-14-15(3-11)31-9-30-14/h1-5,8,12-13,16-17H,6-7,9H2,(H,22,27)/t12-,13+,16-,17+/m0/s1
InChIKeyNAMDAXQPURPPBK-UWWPHRKUSA-N
MW439.39 g/mol
LogP0.12
Rot. Bonds5

About N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide

N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide (PubChem CID 162806634) has the molecular formula C19H17N7O6 and a molecular weight of 439.39 g/mol. Its IUPAC name is N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
PubChem CID162806634
Molecular FormulaC19H17N7O6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC NameN-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
SMILESO=C(N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccc2c(c1)OCO2)c1cncnc1
InChIInChI=1S/C19H17N7O6/c27-18(10-4-20-8-21-5-10)22-12-6-28-17-13(7-29-16(12)17)26-19(23-24-25-26)32-11-1-2-14-15(3-11)31-9-30-14/h1-5,8,12-13,16-17H,6-7,9H2,(H,22,27)/t12-,13+,16-,17+/m0/s1
InChIKeyNAMDAXQPURPPBK-UWWPHRKUSA-N
XLogP0.12
TPSA144.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide
CID 73132675
(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 163175669
N-[6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 73132293
(3R,3aR,6S,6aS)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 163179002
N-[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide
CID 11886181
N-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide
CID 11879710
[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-(cyclopropylmethyl)azanium
CID 11886237
3-[[[6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]methyl]benzonitrile
CID 74687733
N-[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 73132365
2-[[6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
CID 73134574
1-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-methoxyphenyl)urea
CID 11887255
N-[(3S,3aR,6S,6aR)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclopropanecarboxamide
CID 11886256

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide (CID 162806634) is N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide is O=C(N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccc2c(c1)OCO2)c1cncnc1.
What is the InChIKey of N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide?
The InChIKey is NAMDAXQPURPPBK-UWWPHRKUSA-N. The full InChI is InChI=1S/C19H17N7O6/c27-18(10-4-20-8-21-5-10)22-12-6-28-17-13(7-29-16(12)17)26-19(23-24-25-26)32-11-1-2-14-15(3-11)31-9-30-14/h1-5,8,12-13,16-17H,6-7,9H2,(H,22,27)/t12-,13+,16-,17+/m0/s1.
What are the key properties of N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide?
N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 439.39 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,6R,6aR)-6-[5-(1,3-benzodioxol-5-yloxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 162806634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).