2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde

C19H24ClN5O3 — CID 121248693

IUPAC2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCCCNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC)ncc1Cl
InChIInChI=1S/C19H24ClN5O3/c1-3-6-21-18-14(20)10-22-19(24-18)23-15-5-4-13(9-16(15)27-2)17-11-25(12-26)7-8-28-17/h4-5,9-10,12,17H,3,6-8,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyNPFDJRKUBDGFOM-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.23
Rot. Bonds8

About 2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde

2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde (PubChem CID 121248693) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
PubChem CID121248693
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
SMILESCCCNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC)ncc1Cl
InChIInChI=1S/C19H24ClN5O3/c1-3-6-21-18-14(20)10-22-19(24-18)23-15-5-4-13(9-16(15)27-2)17-11-25(12-26)7-8-28-17/h4-5,9-10,12,17H,3,6-8,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyNPFDJRKUBDGFOM-UHFFFAOYSA-N
XLogP3.23
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248642
2-[4-[[5-chloro-4-(cyclobutylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248682
2-[4-[[5-chloro-4-(2-methoxyethoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359213
2-[4-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248655
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-(difluoromethoxy)phenyl]morpholine-4-carbaldehyde
CID 121248668
2-[4-[(5-bromo-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]morpholine-4-carbaldehyde
CID 135359249
2-[4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]morpholine-4-carbaldehyde
CID 121248727
2-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-2,5-dimethoxyphenyl]morpholine-4-carbaldehyde
CID 130384840
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]morpholine-4-carbaldehyde
CID 130384934
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
2-[2-methoxy-5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]morpholine-4-carbaldehyde
CID 130384870
2-[5-ethoxy-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholine-4-carbaldehyde
CID 121248665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The IUPAC name of 2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde (CID 121248693) is 2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde is CCCNc1nc(Nc2ccc(C3CN(C=O)CCO3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
The InChIKey is NPFDJRKUBDGFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-3-6-21-18-14(20)10-22-19(24-18)23-15-5-4-13(9-16(15)27-2)17-11-25(12-26)7-8-28-17/h4-5,9-10,12,17H,3,6-8,11H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde?
2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde has a molecular weight of 405.89 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 121248693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).