N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide

C18H19ClN4O5 — CID 118652152

IUPACN-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1cncnc1
InChIInChI=1S/C18H19ClN4O5/c19-13-4-2-1-3-12(13)17(26)22-7-14-15(24)18(27,9-28-14)8-23-16(25)11-5-20-10-21-6-11/h1-6,10,14-15,24,27H,7-9H2,(H,22,26)(H,23,25)/t14-,15-,18+/m1/s1
InChIKeySWRBISIEKPRNNV-RKVPGOIHSA-N
MW406.83 g/mol
LogP-0.22
Rot. Bonds6

About N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide

N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 118652152) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide
PubChem CID118652152
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC NameN-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1cncnc1
InChIInChI=1S/C18H19ClN4O5/c19-13-4-2-1-3-12(13)17(26)22-7-14-15(24)18(27,9-28-14)8-23-16(25)11-5-20-10-21-6-11/h1-6,10,14-15,24,27H,7-9H2,(H,22,26)(H,23,25)/t14-,15-,18+/m1/s1
InChIKeySWRBISIEKPRNNV-RKVPGOIHSA-N
XLogP-0.22
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide (CID 118652152) is N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide is O=C(NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O)c1cncnc1.
What is the InChIKey of N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide?
The InChIKey is SWRBISIEKPRNNV-RKVPGOIHSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c19-13-4-2-1-3-12(13)17(26)22-7-14-15(24)18(27,9-28-14)8-23-16(25)11-5-20-10-21-6-11/h1-6,10,14-15,24,27H,7-9H2,(H,22,26)(H,23,25)/t14-,15-,18+/m1/s1.
What are the key properties of N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide?
N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 406.83 g/mol, XLogP of -0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R,5R)-5-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-3-yl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118652152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).