4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine

C23H27ClN6O3 — CID 19139002

IUPAC4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4cc(Cl)c(OC)cc4OC)c3N)CC2)cc1
InChIInChI=1S/C23H27ClN6O3/c1-31-16-6-4-15(5-7-16)29-8-10-30(11-9-29)23-21(25)22(26-14-27-23)28-18-12-17(24)19(32-2)13-20(18)33-3/h4-7,12-14H,8-11,25H2,1-3H3,(H,26,27,28)
InChIKeyWEFIEDUQNOURBW-UHFFFAOYSA-N
MW470.96 g/mol
LogP3.81
Rot. Bonds7

About 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (PubChem CID 19139002) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
PubChem CID19139002
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Name4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
SMILESCOc1ccc(N2CCN(c3ncnc(Nc4cc(Cl)c(OC)cc4OC)c3N)CC2)cc1
InChIInChI=1S/C23H27ClN6O3/c1-31-16-6-4-15(5-7-16)29-8-10-30(11-9-29)23-21(25)22(26-14-27-23)28-18-12-17(24)19(32-2)13-20(18)33-3/h4-7,12-14H,8-11,25H2,1-3H3,(H,26,27,28)
InChIKeyWEFIEDUQNOURBW-UHFFFAOYSA-N
XLogP3.81
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19137931
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22541156
4-N-(3,5-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22544913
4-N-(2-ethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139028
6-[4-(4-methoxyphenyl)piperazin-1-yl]-4-N-pyridin-2-ylpyrimidine-4,5-diamine
CID 19138926
4-(2,2-diphenylhydrazinyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19138923
4-N-benzhydryl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19138956
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5-diamine
CID 22541841
4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(2-phenylhydrazinyl)pyrimidin-5-amine
CID 19138906
4-N-(2,5-dimethoxyphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19142781
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149250
6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19137874

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine (CID 19139002) is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is COc1ccc(N2CCN(c3ncnc(Nc4cc(Cl)c(OC)cc4OC)c3N)CC2)cc1.
What is the InChIKey of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
The InChIKey is WEFIEDUQNOURBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c1-31-16-6-4-15(5-7-16)29-8-10-30(11-9-29)23-21(25)22(26-14-27-23)28-18-12-17(24)19(32-2)13-20(18)33-3/h4-7,12-14H,8-11,25H2,1-3H3,(H,26,27,28).
What are the key properties of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine?
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine has a molecular weight of 470.96 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19139002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).