4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

C21H20ClF2N5O — CID 25015407

IUPAC4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2cccc(N3CCOCC3)c2)n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C21H20ClF2N5O/c1-28(17-6-5-16(23)19(22)20(17)24)18-7-8-25-21(27-18)26-14-3-2-4-15(13-14)29-9-11-30-12-10-29/h2-8,13H,9-12H2,1H3,(H,25,26,27)
InChIKeyGYPNAZNWEAXCRM-UHFFFAOYSA-N
MW431.87 g/mol
LogP4.76
Rot. Bonds5

About 4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 25015407) has the molecular formula C21H20ClF2N5O and a molecular weight of 431.87 g/mol. Its IUPAC name is 4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID25015407
Molecular FormulaC21H20ClF2N5O
Molecular Weight431.87 g/mol
Exact Mass431.13
IUPAC Name4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2cccc(N3CCOCC3)c2)n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C21H20ClF2N5O/c1-28(17-6-5-16(23)19(22)20(17)24)18-7-8-25-21(27-18)26-14-3-2-4-15(13-14)29-9-11-30-12-10-29/h2-8,13H,9-12H2,1H3,(H,25,26,27)
InChIKeyGYPNAZNWEAXCRM-UHFFFAOYSA-N
XLogP4.76
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(2,3-dichlorophenyl)-2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 69090229
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-fluorophenyl]methanol
CID 25015557
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337
[4-chloro-3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
CID 69322619
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]phenyl]methanol
CID 25014844
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-methyl-4-N-(5-methyl-2-pyridinyl)pyrimidine-2,4-diamine
CID 42645951
3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide
CID 69321955
2-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]acetaldehyde
CID 87669436
2-N-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine
CID 42645047
4-(7-chloro-1-ethylpyrrolo[2,3-c]pyridin-3-yl)-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 46195238
N,N-dimethyl-2-morpholin-4-ylpyrimidin-4-amine;4-N,4-N-dimethyl-2-N-phenylpyrimidine-2,4-diamine;methane;N-methylmethanamine;N-phenyl-4-(2,3,5,6-tetrafluorophenoxy)pyrimidin-2-amine;4-[4-(2,3,5,6-tetrafluorophenoxy)pyrimidin-2-yl]morpholine
CID 158919193
[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-5-methoxyphenyl]methanol
CID 25015026

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 25015407) is 4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is CN(c1ccnc(Nc2cccc(N3CCOCC3)c2)n1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of 4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is GYPNAZNWEAXCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O/c1-28(17-6-5-16(23)19(22)20(17)24)18-7-8-25-21(27-18)26-14-3-2-4-15(13-14)29-9-11-30-12-10-29/h2-8,13H,9-12H2,1H3,(H,25,26,27).
What are the key properties of 4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 431.87 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2,4-difluorophenyl)-4-N-methyl-2-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25015407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).