4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

C12H7Cl2FN6 — CID 156532083

IUPAC4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESNc1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1
InChIInChI=1S/C12H7Cl2FN6/c13-5-1-2-6(9(15)8(5)14)20-11-10-7(18-4-19-11)3-17-12(16)21-10/h1-4H,(H2,16,17,21)(H,18,19,20)
InChIKeyIDAQQTWLWAXCLD-UHFFFAOYSA-N
MW325.13 g/mol
LogP3.19
Rot. Bonds2

About 4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 156532083) has the molecular formula C12H7Cl2FN6 and a molecular weight of 325.13 g/mol. Its IUPAC name is 4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID156532083
Molecular FormulaC12H7Cl2FN6
Molecular Weight325.13 g/mol
Exact Mass324.01
IUPAC Name4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESNc1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1
InChIInChI=1S/C12H7Cl2FN6/c13-5-1-2-6(9(15)8(5)14)20-11-10-7(18-4-19-11)3-17-12(16)21-10/h1-4H,(H2,16,17,21)(H,18,19,20)
InChIKeyIDAQQTWLWAXCLD-UHFFFAOYSA-N
XLogP3.19
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methylpyrido[3,2-d]pyrimidin-4-amine
CID 156505188
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
6-(1,6-diazaspiro[3.3]heptan-6-yl)-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,2-d]pyrimidin-4-amine
CID 166538761
N-(3,4-dichloro-2-fluorophenyl)-6-[(3R)-piperidin-3-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 166540129
methyl 3-[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]sulfanylpropanoate
CID 156505140
butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate
CID 156505117
4-(3,4-dichloro-2-fluoroanilino)-6-[(3-methylazetidin-3-yl)methyl]pyrido[3,2-d]pyrimidin-7-ol
CID 156797223
5-chloro-4-N-(3-chloro-2-fluorophenyl)pyrimidine-2,4-diamine
CID 80755029
N-(3,4-dichloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;hydrochloride
CID 44542523
N-(3,4-dichloro-2-fluorophenyl)-6-[(3S)-3-fluoropyrrolidin-3-yl]quinazolin-4-amine
CID 166539742
4-N-(2,3-dichlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 80755046
4-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenol
CID 166539277

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 156532083) is 4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is Nc1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1.
What is the InChIKey of 4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is IDAQQTWLWAXCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2FN6/c13-5-1-2-6(9(15)8(5)14)20-11-10-7(18-4-19-11)3-17-12(16)21-10/h1-4H,(H2,16,17,21)(H,18,19,20).
What are the key properties of 4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 325.13 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dichloro-2-fluorophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 156532083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).