N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide

C13H18ClFN4O2 — CID 86667427

IUPACN-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide
SMILESCC(=O)NC[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H18ClFN4O2/c1-8(20)17-7-13(21)4-2-3-9(5-13)18-11-10(15)6-16-12(14)19-11/h6,9,21H,2-5,7H2,1H3,(H,17,20)(H,16,18,19)/t9-,13-/m0/s1
InChIKeyLFUJJKDGZDZRES-ZANVPECISA-N
MW316.76 g/mol
LogP1.49
Rot. Bonds4

About N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide

N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide (PubChem CID 86667427) has the molecular formula C13H18ClFN4O2 and a molecular weight of 316.76 g/mol. Its IUPAC name is N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide
PubChem CID86667427
Molecular FormulaC13H18ClFN4O2
Molecular Weight316.76 g/mol
Exact Mass316.11
IUPAC NameN-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide
SMILESCC(=O)NC[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H18ClFN4O2/c1-8(20)17-7-13(21)4-2-3-9(5-13)18-11-10(15)6-16-12(14)19-11/h6,9,21H,2-5,7H2,1H3,(H,17,20)(H,16,18,19)/t9-,13-/m0/s1
InChIKeyLFUJJKDGZDZRES-ZANVPECISA-N
XLogP1.49
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide?
The IUPAC name of N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide (CID 86667427) is N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide.
What is the SMILES notation for N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide?
The canonical SMILES for N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide is CC(=O)NC[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide?
The InChIKey is LFUJJKDGZDZRES-ZANVPECISA-N. The full InChI is InChI=1S/C13H18ClFN4O2/c1-8(20)17-7-13(21)4-2-3-9(5-13)18-11-10(15)6-16-12(14)19-11/h6,9,21H,2-5,7H2,1H3,(H,17,20)(H,16,18,19)/t9-,13-/m0/s1.
What are the key properties of N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide?
N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide has a molecular weight of 316.76 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]methyl]acetamide is sourced from PubChem (CID 86667427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).