trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

C15H16ClN5O2 — CID 165133476

IUPACtrans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCOCc1nc(Cl)cc(NC(=O)[C@H]2C[C@@H]2c2nccc(C)n2)n1
InChIInChI=1S/C15H16ClN5O2/c1-8-3-4-17-14(18-8)9-5-10(9)15(22)21-12-6-11(16)19-13(20-12)7-23-2/h3-4,6,9-10H,5,7H2,1-2H3,(H,19,20,21,22)/t9-,10-/m0/s1
InChIKeySNTFKSCNAMAMKM-UWVGGRQHSA-N
MW333.78 g/mol
LogP2.12
Rot. Bonds5

About trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (PubChem CID 165133476) has the molecular formula C15H16ClN5O2 and a molecular weight of 333.78 g/mol. Its IUPAC name is trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
PubChem CID165133476
Molecular FormulaC15H16ClN5O2
Molecular Weight333.78 g/mol
Exact Mass333.10
IUPAC Nametrans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide
SMILESCOCc1nc(Cl)cc(NC(=O)[C@H]2C[C@@H]2c2nccc(C)n2)n1
InChIInChI=1S/C15H16ClN5O2/c1-8-3-4-17-14(18-8)9-5-10(9)15(22)21-12-6-11(16)19-13(20-12)7-23-2/h3-4,6,9-10H,5,7H2,1-2H3,(H,19,20,21,22)/t9-,10-/m0/s1
InChIKeySNTFKSCNAMAMKM-UWVGGRQHSA-N
XLogP2.12
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide (CID 165133476) is trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is COCc1nc(Cl)cc(NC(=O)[C@H]2C[C@@H]2c2nccc(C)n2)n1.
What is the InChIKey of trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
The InChIKey is SNTFKSCNAMAMKM-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H16ClN5O2/c1-8-3-4-17-14(18-8)9-5-10(9)15(22)21-12-6-11(16)19-13(20-12)7-23-2/h3-4,6,9-10H,5,7H2,1-2H3,(H,19,20,21,22)/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide has a molecular weight of 333.78 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]-2-(4-methylpyrimidin-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165133476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).