4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine

C15H10Cl2N6 — CID 19709364

IUPAC4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESC#CCNc1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C15H10Cl2N6/c1-2-5-18-15-19-7-12-13(23-15)14(21-8-20-12)22-9-3-4-10(16)11(17)6-9/h1,3-4,6-8H,5H2,(H,18,19,23)(H,20,21,22)
InChIKeyIQEWKFDFUYHSDC-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.52
Rot. Bonds4

About 4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 19709364) has the molecular formula C15H10Cl2N6 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID19709364
Molecular FormulaC15H10Cl2N6
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Name4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESC#CCNc1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C15H10Cl2N6/c1-2-5-18-15-19-7-12-13(23-15)14(21-8-20-12)22-9-3-4-10(16)11(17)6-9/h1,3-4,6-8H,5H2,(H,18,19,23)(H,20,21,22)
InChIKeyIQEWKFDFUYHSDC-UHFFFAOYSA-N
XLogP3.52
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 19709330
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(1-methylpiperidin-2-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18967331
6-N-ethyl-4-N-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 15295223
2-[[4-(3-methylanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethanol
CID 15295237
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propane-1,3-diol
CID 19708999
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
4-N-(3-chlorophenyl)-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 54064351
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea
CID 18967295
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate
CID 18967297
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709396

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine (CID 19709364) is 4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine is C#CCNc1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3)c2n1.
What is the InChIKey of 4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is IQEWKFDFUYHSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N6/c1-2-5-18-15-19-7-12-13(23-15)14(21-8-20-12)22-9-3-4-10(16)11(17)6-9/h1,3-4,6-8H,5H2,(H,18,19,23)(H,20,21,22).
What are the key properties of 4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 345.19 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 19709364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).