methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C30H35F2N5O5 — CID 70241653

IUPACmethyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N(C)C2CN(C3CCC(c4ccccn4)CC3)C2)C(=O)N1
InChIInChI=1S/C30H35F2N5O5/c1-35(21-15-36(16-21)20-10-7-18(8-11-20)24-6-4-5-13-33-24)30(40)37-27(19-9-12-22(31)23(32)14-19)26(28(38)42-3)25(17-41-2)34-29(37)39/h4-6,9,12-14,18,20-21,27H,7-8,10-11,15-17H2,1-3H3,(H,34,39)/t18?,20?,27-/m0/s1
InChIKeyDKZFYVUWBXQWIK-KBVTYMBASA-N
MW583.64 g/mol
LogP3.96
Rot. Bonds7

About methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 70241653) has the molecular formula C30H35F2N5O5 and a molecular weight of 583.64 g/mol. Its IUPAC name is methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID70241653
Molecular FormulaC30H35F2N5O5
Molecular Weight583.64 g/mol
Exact Mass583.26
IUPAC Namemethyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N(C)C2CN(C3CCC(c4ccccn4)CC3)C2)C(=O)N1
InChIInChI=1S/C30H35F2N5O5/c1-35(21-15-36(16-21)20-10-7-18(8-11-20)24-6-4-5-13-33-24)30(40)37-27(19-9-12-22(31)23(32)14-19)26(28(38)42-3)25(17-41-2)34-29(37)39/h4-6,9,12-14,18,20-21,27H,7-8,10-11,15-17H2,1-3H3,(H,34,39)/t18?,20?,27-/m0/s1
InChIKeyDKZFYVUWBXQWIK-KBVTYMBASA-N
XLogP3.96
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 70241653) is methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N(C)C2CN(C3CCC(c4ccccn4)CC3)C2)C(=O)N1.
What is the InChIKey of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is DKZFYVUWBXQWIK-KBVTYMBASA-N. The full InChI is InChI=1S/C30H35F2N5O5/c1-35(21-15-36(16-21)20-10-7-18(8-11-20)24-6-4-5-13-33-24)30(40)37-27(19-9-12-22(31)23(32)14-19)26(28(38)42-3)25(17-41-2)34-29(37)39/h4-6,9,12-14,18,20-21,27H,7-8,10-11,15-17H2,1-3H3,(H,34,39)/t18?,20?,27-/m0/s1.
What are the key properties of methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 583.64 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[methyl-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 70241653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).