4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine

C20H24Cl2N8 — CID 46177396

IUPAC4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine
SMILESCCCCN(c1cc(Cl)ncn1)c1cc(N(CCCC)c2cc(Cl)ncn2)ncn1
InChIInChI=1S/C20H24Cl2N8/c1-3-5-7-29(17-9-15(21)23-12-25-17)19-11-20(28-14-27-19)30(8-6-4-2)18-10-16(22)24-13-26-18/h9-14H,3-8H2,1-2H3
InChIKeyLRWZKDGOFNPWHN-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.24
Rot. Bonds10

About 4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine

4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 46177396) has the molecular formula C20H24Cl2N8 and a molecular weight of 447.37 g/mol. Its IUPAC name is 4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine
PubChem CID46177396
Molecular FormulaC20H24Cl2N8
Molecular Weight447.37 g/mol
Exact Mass446.15
IUPAC Name4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine
SMILESCCCCN(c1cc(Cl)ncn1)c1cc(N(CCCC)c2cc(Cl)ncn2)ncn1
InChIInChI=1S/C20H24Cl2N8/c1-3-5-7-29(17-9-15(21)23-12-25-17)19-11-20(28-14-27-19)30(8-6-4-2)18-10-16(22)24-13-26-18/h9-14H,3-8H2,1-2H3
InChIKeyLRWZKDGOFNPWHN-UHFFFAOYSA-N
XLogP5.24
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine (CID 46177396) is 4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine is CCCCN(c1cc(Cl)ncn1)c1cc(N(CCCC)c2cc(Cl)ncn2)ncn1.
What is the InChIKey of 4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine?
The InChIKey is LRWZKDGOFNPWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N8/c1-3-5-7-29(17-9-15(21)23-12-25-17)19-11-20(28-14-27-19)30(8-6-4-2)18-10-16(22)24-13-26-18/h9-14H,3-8H2,1-2H3.
What are the key properties of 4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine?
4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 447.37 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-dibutyl-4-N,6-N-bis(6-chloropyrimidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 46177396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).