[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone

C17H20ClN5O2 — CID 58539268

IUPAC[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2C)ncc1Cl
InChIInChI=1S/C17H20ClN5O2/c1-11-9-12(16(24)23-5-7-25-8-6-23)3-4-14(11)21-17-20-10-13(18)15(19-2)22-17/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
InChIKeyQUNPHSMWVSWDRP-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.70
Rot. Bonds4

About [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone (PubChem CID 58539268) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone
PubChem CID58539268
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2C)ncc1Cl
InChIInChI=1S/C17H20ClN5O2/c1-11-9-12(16(24)23-5-7-25-8-6-23)3-4-14(11)21-17-20-10-13(18)15(19-2)22-17/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
InChIKeyQUNPHSMWVSWDRP-UHFFFAOYSA-N
XLogP2.70
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone (CID 58539268) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone is CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2C)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone?
The InChIKey is QUNPHSMWVSWDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-11-9-12(16(24)23-5-7-25-8-6-23)3-4-14(11)21-17-20-10-13(18)15(19-2)22-17/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22).
What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone?
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone has a molecular weight of 361.83 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58539268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).