4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol

C21H22ClN5O2 — CID 155565534

IUPAC4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(O)ccc1Cl
InChIInChI=1S/C21H22ClN5O2/c1-14-13-23-21(26-20(14)25-19-12-17(28)6-7-18(19)22)24-15-2-4-16(5-3-15)27-8-10-29-11-9-27/h2-7,12-13,28H,8-11H2,1H3,(H2,23,24,25,26)
InChIKeyWTLUSEIPWFKERY-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.47
Rot. Bonds5

About 4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol

4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol (PubChem CID 155565534) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
PubChem CID155565534
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(O)ccc1Cl
InChIInChI=1S/C21H22ClN5O2/c1-14-13-23-21(26-20(14)25-19-12-17(28)6-7-18(19)22)24-15-2-4-16(5-3-15)27-8-10-29-11-9-27/h2-7,12-13,28H,8-11H2,1H3,(H2,23,24,25,26)
InChIKeyWTLUSEIPWFKERY-UHFFFAOYSA-N
XLogP4.47
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 168866708
3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
CID 175696484
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117086891
N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
1-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]pyrrole-2,5-diol
CID 91392705
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
5-chloro-2-N-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 131729555
N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 140634333
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea
CID 59363109
N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 140802738

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol (CID 155565534) is 4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cc(O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
The InChIKey is WTLUSEIPWFKERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-14-13-23-21(26-20(14)25-19-12-17(28)6-7-18(19)22)24-15-2-4-16(5-3-15)27-8-10-29-11-9-27/h2-7,12-13,28H,8-11H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol?
4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol has a molecular weight of 411.89 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 155565534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).