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

C16H18ClN5O3 — CID 58539292

IUPAC[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2O)ncc1Cl
InChIInChI=1S/C16H18ClN5O3/c1-18-14-11(17)9-19-16(21-14)20-12-3-2-10(8-13(12)23)15(24)22-4-6-25-7-5-22/h2-3,8-9,23H,4-7H2,1H3,(H2,18,19,20,21)
InChIKeyJPNYRSWOEYBQPP-UHFFFAOYSA-N
MW363.81 g/mol
LogP2.09
Rot. Bonds4

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

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone (PubChem CID 58539292) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone
PubChem CID58539292
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2O)ncc1Cl
InChIInChI=1S/C16H18ClN5O3/c1-18-14-11(17)9-19-16(21-14)20-12-3-2-10(8-13(12)23)15(24)22-4-6-25-7-5-22/h2-3,8-9,23H,4-7H2,1H3,(H2,18,19,20,21)
InChIKeyJPNYRSWOEYBQPP-UHFFFAOYSA-N
XLogP2.09
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone (CID 58539292) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone is CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2O)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is JPNYRSWOEYBQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3/c1-18-14-11(17)9-19-16(21-14)20-12-3-2-10(8-13(12)23)15(24)22-4-6-25-7-5-22/h2-3,8-9,23H,4-7H2,1H3,(H2,18,19,20,21).
What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone?
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 363.81 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-hydroxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58539292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).