2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine

C17H22ClN5 — CID 118249263

IUPAC2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine
SMILESCc1cccc(-c2cnc(N3CCC(C)(N)CC3)nc2N)c1Cl
InChIInChI=1S/C17H22ClN5/c1-11-4-3-5-12(14(11)18)13-10-21-16(22-15(13)19)23-8-6-17(2,20)7-9-23/h3-5,10H,6-9,20H2,1-2H3,(H2,19,21,22)
InChIKeyCMVDIYMZLOEGPK-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.01
Rot. Bonds2

About 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine

2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine (PubChem CID 118249263) has the molecular formula C17H22ClN5 and a molecular weight of 331.85 g/mol. Its IUPAC name is 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine
PubChem CID118249263
Molecular FormulaC17H22ClN5
Molecular Weight331.85 g/mol
Exact Mass331.16
IUPAC Name2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine
SMILESCc1cccc(-c2cnc(N3CCC(C)(N)CC3)nc2N)c1Cl
InChIInChI=1S/C17H22ClN5/c1-11-4-3-5-12(14(11)18)13-10-21-16(22-15(13)19)23-8-6-17(2,20)7-9-23/h3-5,10H,6-9,20H2,1-2H3,(H2,19,21,22)
InChIKeyCMVDIYMZLOEGPK-UHFFFAOYSA-N
XLogP3.01
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine (CID 118249263) is 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine is Cc1cccc(-c2cnc(N3CCC(C)(N)CC3)nc2N)c1Cl.
What is the InChIKey of 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine?
The InChIKey is CMVDIYMZLOEGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5/c1-11-4-3-5-12(14(11)18)13-10-21-16(22-15(13)19)23-8-6-17(2,20)7-9-23/h3-5,10H,6-9,20H2,1-2H3,(H2,19,21,22).
What are the key properties of 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine?
2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine has a molecular weight of 331.85 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4-methylpiperidin-1-yl)-5-(2-chloro-3-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 118249263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).