4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine

C18H19ClN6 — CID 19134754

IUPAC4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
SMILESCC(C)c1ccc(Nc2ncnc(Nc3cccnc3Cl)c2N)cc1
InChIInChI=1S/C18H19ClN6/c1-11(2)12-5-7-13(8-6-12)24-17-15(20)18(23-10-22-17)25-14-4-3-9-21-16(14)19/h3-11H,20H2,1-2H3,(H2,22,23,24,25)
InChIKeyUOZJXDHBZSHHOO-UHFFFAOYSA-N
MW354.85 g/mol
LogP4.72
Rot. Bonds5

About 4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine

4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19134754) has the molecular formula C18H19ClN6 and a molecular weight of 354.85 g/mol. Its IUPAC name is 4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
PubChem CID19134754
Molecular FormulaC18H19ClN6
Molecular Weight354.85 g/mol
Exact Mass354.14
IUPAC Name4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
SMILESCC(C)c1ccc(Nc2ncnc(Nc3cccnc3Cl)c2N)cc1
InChIInChI=1S/C18H19ClN6/c1-11(2)12-5-7-13(8-6-12)24-17-15(20)18(23-10-22-17)25-14-4-3-9-21-16(14)19/h3-11H,20H2,1-2H3,(H2,22,23,24,25)
InChIKeyUOZJXDHBZSHHOO-UHFFFAOYSA-N
XLogP4.72
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.85
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-chloro-3-pyridinyl)-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19149079
4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
CID 19138859
6-N-(4-propan-2-ylphenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 22547831
6-N-(2-chloro-3-pyridinyl)-4-N,4-N-bis(2-methylpropyl)pyrimidine-4,5,6-triamine
CID 19141069
6-N-(3-bromophenyl)-4-N-(2-chloro-3-pyridinyl)pyrimidine-4,5,6-triamine
CID 19152998
4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134746
4-N-(4-propan-2-ylphenyl)-6-quinolin-8-yloxypyrimidine-4,5-diamine
CID 22547806
6-chloro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,5-diamine
CID 60726133
6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine
CID 22547783
4-N-(4-aminophenyl)-6-chloropyrimidine-4,5-diamine
CID 143942387
4-N,4-N-dibenzyl-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 22547775
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine (CID 19134754) is 4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine is CC(C)c1ccc(Nc2ncnc(Nc3cccnc3Cl)c2N)cc1.
What is the InChIKey of 4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is UOZJXDHBZSHHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6/c1-11(2)12-5-7-13(8-6-12)24-17-15(20)18(23-10-22-17)25-14-4-3-9-21-16(14)19/h3-11H,20H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine?
4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 354.85 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-3-pyridinyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19134754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).