N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine

C20H22ClN5O — CID 24762454

IUPACN-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine
SMILESCc1c[nH]c(C)c1-c1ccnc(Nc2ccc(N3CCOCC3)c(Cl)c2)n1
InChIInChI=1S/C20H22ClN5O/c1-13-12-23-14(2)19(13)17-5-6-22-20(25-17)24-15-3-4-18(16(21)11-15)26-7-9-27-10-8-26/h3-6,11-12,23H,7-10H2,1-2H3,(H,22,24,25)
InChIKeyULKIFYGOYZNRQS-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.32
Rot. Bonds4

About N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine

N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine (PubChem CID 24762454) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine
PubChem CID24762454
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC NameN-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine
SMILESCc1c[nH]c(C)c1-c1ccnc(Nc2ccc(N3CCOCC3)c(Cl)c2)n1
InChIInChI=1S/C20H22ClN5O/c1-13-12-23-14(2)19(13)17-5-6-22-20(25-17)24-15-3-4-18(16(21)11-15)26-7-9-27-10-8-26/h3-6,11-12,23H,7-10H2,1-2H3,(H,22,24,25)
InChIKeyULKIFYGOYZNRQS-UHFFFAOYSA-N
XLogP4.32
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[[4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 24762610
N-(3,4-dichlorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 112886522
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259
ethyl 4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24762781
4-N-(3-chloro-4-methylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112904072
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
ethyl 4-[2-(3,5-dichloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 24762528
2-(3-chloro-4-morpholin-4-ylanilino)-5-methyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 10223508
2-N-(3-chloro-4-methylphenyl)-4-N-(4-chlorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580181
N-(3-cyclopropyl-4-morpholin-4-ylphenyl)-4-[4-(oxan-4-yloxy)phenyl]pyrimidin-2-amine
CID 141304810
2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 25061946
(2R)-1-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022773

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine (CID 24762454) is N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine is Cc1c[nH]c(C)c1-c1ccnc(Nc2ccc(N3CCOCC3)c(Cl)c2)n1.
What is the InChIKey of N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine?
The InChIKey is ULKIFYGOYZNRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-13-12-23-14(2)19(13)17-5-6-22-20(25-17)24-15-3-4-18(16(21)11-15)26-7-9-27-10-8-26/h3-6,11-12,23H,7-10H2,1-2H3,(H,22,24,25).
What are the key properties of N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine?
N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine has a molecular weight of 383.88 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 24762454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).