5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine

C16H22ClN7O — CID 91762075

IUPAC5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine
SMILESCNc1cc(C2CC(Nc3nc(N)nc(C)c3Cl)C2)nc(COC)n1
InChIInChI=1S/C16H22ClN7O/c1-8-14(17)15(24-16(18)20-8)21-10-4-9(5-10)11-6-12(19-2)23-13(22-11)7-25-3/h6,9-10H,4-5,7H2,1-3H3,(H,19,22,23)(H3,18,20,21,24)
InChIKeyKOLBPMPFEAMDSH-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.36
Rot. Bonds6

About 5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine

5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 91762075) has the molecular formula C16H22ClN7O and a molecular weight of 363.85 g/mol. Its IUPAC name is 5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine
PubChem CID91762075
Molecular FormulaC16H22ClN7O
Molecular Weight363.85 g/mol
Exact Mass363.16
IUPAC Name5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine
SMILESCNc1cc(C2CC(Nc3nc(N)nc(C)c3Cl)C2)nc(COC)n1
InChIInChI=1S/C16H22ClN7O/c1-8-14(17)15(24-16(18)20-8)21-10-4-9(5-10)11-6-12(19-2)23-13(22-11)7-25-3/h6,9-10H,4-5,7H2,1-3H3,(H,19,22,23)(H3,18,20,21,24)
InChIKeyKOLBPMPFEAMDSH-UHFFFAOYSA-N
XLogP2.36
TPSA110.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine (CID 91762075) is 5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine is CNc1cc(C2CC(Nc3nc(N)nc(C)c3Cl)C2)nc(COC)n1.
What is the InChIKey of 5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is KOLBPMPFEAMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN7O/c1-8-14(17)15(24-16(18)20-8)21-10-4-9(5-10)11-6-12(19-2)23-13(22-11)7-25-3/h6,9-10H,4-5,7H2,1-3H3,(H,19,22,23)(H3,18,20,21,24).
What are the key properties of 5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine?
5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 363.85 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[3-[2-(methoxymethyl)-6-(methylamino)pyrimidin-4-yl]cyclobutyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 91762075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).