1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea

C21H22ClN7S — CID 100782574

IUPAC1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C21H22ClN7S/c22-18-13-19(29-11-9-28(10-12-29)17-6-2-1-3-7-17)26-20(25-18)27-21(30)24-15-16-5-4-8-23-14-16/h1-8,13-14H,9-12,15H2,(H2,24,25,26,27,30)
InChIKeyCNLDLKLFQSRHNP-UHFFFAOYSA-N
MW439.98 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea

1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 100782574) has the molecular formula C21H22ClN7S and a molecular weight of 439.98 g/mol. Its IUPAC name is 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
PubChem CID100782574
Molecular FormulaC21H22ClN7S
Molecular Weight439.98 g/mol
Exact Mass439.13
IUPAC Name1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C21H22ClN7S/c22-18-13-19(29-11-9-28(10-12-29)17-6-2-1-3-7-17)26-20(25-18)27-21(30)24-15-16-5-4-8-23-14-16/h1-8,13-14H,9-12,15H2,(H2,24,25,26,27,30)
InChIKeyCNLDLKLFQSRHNP-UHFFFAOYSA-N
XLogP3.34
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782417
1-[4-morpholin-4-yl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782311
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782486
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782420
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea
CID 100774446
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100780982
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791677
1-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784506
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783437
1-benzyl-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780968
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782343
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea
CID 100790872

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (CID 100782574) is 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea is S=C(NCc1cccnc1)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is CNLDLKLFQSRHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7S/c22-18-13-19(29-11-9-28(10-12-29)17-6-2-1-3-7-17)26-20(25-18)27-21(30)24-15-16-5-4-8-23-14-16/h1-8,13-14H,9-12,15H2,(H2,24,25,26,27,30).
What are the key properties of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 439.98 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 100782574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).