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

C14H11Cl2FN6S — CID 156797282

IUPAC4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCSCNc1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1
InChIInChI=1S/C14H11Cl2FN6S/c1-24-6-21-14-18-4-9-12(23-14)13(20-5-19-9)22-8-3-2-7(15)10(16)11(8)17/h2-5H,6H2,1H3,(H,18,21,23)(H,19,20,22)
InChIKeyPQTYZWPIDDNRFB-UHFFFAOYSA-N
MW385.26 g/mol
LogP4.34
Rot. Bonds5

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

4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 156797282) has the molecular formula C14H11Cl2FN6S and a molecular weight of 385.26 g/mol. Its IUPAC name is 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID156797282
Molecular FormulaC14H11Cl2FN6S
Molecular Weight385.26 g/mol
Exact Mass384.01
IUPAC Name4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCSCNc1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1
InChIInChI=1S/C14H11Cl2FN6S/c1-24-6-21-14-18-4-9-12(23-14)13(20-5-19-9)22-8-3-2-7(15)10(16)11(8)17/h2-5H,6H2,1H3,(H,18,21,23)(H,19,20,22)
InChIKeyPQTYZWPIDDNRFB-UHFFFAOYSA-N
XLogP4.34
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 156797282) is 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is CSCNc1ncc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2n1.
What is the InChIKey of 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is PQTYZWPIDDNRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN6S/c1-24-6-21-14-18-4-9-12(23-14)13(20-5-19-9)22-8-3-2-7(15)10(16)11(8)17/h2-5H,6H2,1H3,(H,18,21,23)(H,19,20,22).
What are the key properties of 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 385.26 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dichloro-2-fluorophenyl)-6-N-(methylsulfanylmethyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 156797282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).