2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine

C16H10Cl4N4 — CID 44527001

IUPAC2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine
SMILESClc1cc(Cl)cc(Nc2ccnc(Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIInChI=1S/C16H10Cl4N4/c17-9-3-10(18)6-13(5-9)22-15-1-2-21-16(24-15)23-14-7-11(19)4-12(20)8-14/h1-8H,(H2,21,22,23,24)
InChIKeyJBBCIBBWVVQCOH-UHFFFAOYSA-N
MW400.10 g/mol
LogP6.58
Rot. Bonds4

About 2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine

2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine (PubChem CID 44527001) has the molecular formula C16H10Cl4N4 and a molecular weight of 400.10 g/mol. Its IUPAC name is 2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine
PubChem CID44527001
Molecular FormulaC16H10Cl4N4
Molecular Weight400.10 g/mol
Exact Mass397.97
IUPAC Name2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine
SMILESClc1cc(Cl)cc(Nc2ccnc(Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIInChI=1S/C16H10Cl4N4/c17-9-3-10(18)6-13(5-9)22-15-1-2-21-16(24-15)23-14-7-11(19)4-12(20)8-14/h1-8H,(H2,21,22,23,24)
InChIKeyJBBCIBBWVVQCOH-UHFFFAOYSA-N
XLogP6.58
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.10
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine (CID 44527001) is 2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine is Clc1cc(Cl)cc(Nc2ccnc(Nc3cc(Cl)cc(Cl)c3)n2)c1.
What is the InChIKey of 2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is JBBCIBBWVVQCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4N4/c17-9-3-10(18)6-13(5-9)22-15-1-2-21-16(24-15)23-14-7-11(19)4-12(20)8-14/h1-8H,(H2,21,22,23,24).
What are the key properties of 2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine?
2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 400.10 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3,5-dichlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44527001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).