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

C16H18ClN5O2 — CID 71453548

IUPAC[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C16H18ClN5O2/c1-18-14-13(17)10-19-16(21-14)20-12-4-2-11(3-5-12)15(23)22-6-8-24-9-7-22/h2-5,10H,6-9H2,1H3,(H2,18,19,20,21)
InChIKeyAMQCBROKDRYSQO-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.39
Rot. Bonds4

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

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 71453548) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID71453548
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C16H18ClN5O2/c1-18-14-13(17)10-19-16(21-14)20-12-4-2-11(3-5-12)15(23)22-6-8-24-9-7-22/h2-5,10H,6-9H2,1H3,(H2,18,19,20,21)
InChIKeyAMQCBROKDRYSQO-UHFFFAOYSA-N
XLogP2.39
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.39
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]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 71453548) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is AMQCBROKDRYSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-18-14-13(17)10-19-16(21-14)20-12-4-2-11(3-5-12)15(23)22-6-8-24-9-7-22/h2-5,10H,6-9H2,1H3,(H2,18,19,20,21).
What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 347.81 g/mol, XLogP of 2.39, 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]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 71453548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).