4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine

C23H27ClFN5 — CID 71013934

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine
SMILESCC(C)N(Cc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1)C(C)C
InChIInChI=1S/C23H27ClFN5/c1-15(2)30(16(3)4)13-17-6-5-7-18(10-17)28-22-12-23(27-14-26-22)29-19-8-9-21(25)20(24)11-19/h5-12,14-16H,13H2,1-4H3,(H2,26,27,28,29)
InChIKeyAHXZFCAETOBHBP-UHFFFAOYSA-N
MW427.96 g/mol
LogP6.38
Rot. Bonds8

About 4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine (PubChem CID 71013934) has the molecular formula C23H27ClFN5 and a molecular weight of 427.96 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine
PubChem CID71013934
Molecular FormulaC23H27ClFN5
Molecular Weight427.96 g/mol
Exact Mass427.19
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine
SMILESCC(C)N(Cc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1)C(C)C
InChIInChI=1S/C23H27ClFN5/c1-15(2)30(16(3)4)13-17-6-5-7-18(10-17)28-22-12-23(27-14-26-22)29-19-8-9-21(25)20(24)11-19/h5-12,14-16H,13H2,1-4H3,(H2,26,27,28,29)
InChIKeyAHXZFCAETOBHBP-UHFFFAOYSA-N
XLogP6.38
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 42602539
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine
CID 112856757
4-N-(3-chloro-4-fluorophenyl)-6-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112858961
1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865975
6-N-(3-chloro-4-fluorophenyl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112864998
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide
CID 163996334
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide
CID 42602536
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclopropylpyrimidine-4,6-diamine
CID 112854795
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862613
4-N-[3-[(dimethylamino)methyl]phenyl]pyrimidine-4,6-diamine
CID 66670014
6-N-(3-chloro-4-fluorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]pyrimidine-4,6-diamine
CID 174482983

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine (CID 71013934) is 4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine is CC(C)N(Cc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1)C(C)C.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine?
The InChIKey is AHXZFCAETOBHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5/c1-15(2)30(16(3)4)13-17-6-5-7-18(10-17)28-22-12-23(27-14-26-22)29-19-8-9-21(25)20(24)11-19/h5-12,14-16H,13H2,1-4H3,(H2,26,27,28,29).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine has a molecular weight of 427.96 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 71013934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).