1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea

C20H25ClN6S — CID 100790872

IUPAC1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea
SMILESS=C(Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCC1
InChIInChI=1S/C20H25ClN6S/c21-17-14-18(24-19(23-17)25-20(28)22-15-6-4-5-7-15)27-12-10-26(11-13-27)16-8-2-1-3-9-16/h1-3,8-9,14-15H,4-7,10-13H2,(H2,22,23,24,25,28)
InChIKeyYJMUNRIVFOFRHM-UHFFFAOYSA-N
MW416.98 g/mol
LogP3.69
Rot. Bonds4

About 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea

1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea (PubChem CID 100790872) has the molecular formula C20H25ClN6S and a molecular weight of 416.98 g/mol. Its IUPAC name is 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea
PubChem CID100790872
Molecular FormulaC20H25ClN6S
Molecular Weight416.98 g/mol
Exact Mass416.15
IUPAC Name1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea
SMILESS=C(Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCC1
InChIInChI=1S/C20H25ClN6S/c21-17-14-18(24-19(23-17)25-20(28)22-15-6-4-5-7-15)27-12-10-26(11-13-27)16-8-2-1-3-9-16/h1-3,8-9,14-15H,4-7,10-13H2,(H2,22,23,24,25,28)
InChIKeyYJMUNRIVFOFRHM-UHFFFAOYSA-N
XLogP3.69
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148
1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100790896
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100790755
1-cyclohexyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791007
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-ethylthiourea
CID 100774446
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791388
1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791389
1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100791214
1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790930
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782574
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea?
The IUPAC name of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea (CID 100790872) is 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea.
What is the SMILES notation for 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea?
The canonical SMILES for 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea is S=C(Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCC1.
What is the InChIKey of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea?
The InChIKey is YJMUNRIVFOFRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6S/c21-17-14-18(24-19(23-17)25-20(28)22-15-6-4-5-7-15)27-12-10-26(11-13-27)16-8-2-1-3-9-16/h1-3,8-9,14-15H,4-7,10-13H2,(H2,22,23,24,25,28).
What are the key properties of 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea?
1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea has a molecular weight of 416.98 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-cyclopentylthiourea is sourced from PubChem (CID 100790872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).