1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

C29H37N7S — CID 100784916

IUPAC1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESCC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)CC1
InChIInChI=1S/C29H37N7S/c1-22-13-15-35(16-14-22)26-21-27(36-19-17-34(18-20-36)25-11-7-4-8-12-25)32-28(31-26)33-29(37)30-23(2)24-9-5-3-6-10-24/h3-12,21-23H,13-20H2,1-2H3,(H2,30,31,32,33,37)/t23-/m1/s1
InChIKeyFUDSBWTZXIVUKR-HSZRJFAPSA-N
MW515.73 g/mol
LogP5.09
Rot. Bonds6

About 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 100784916) has the molecular formula C29H37N7S and a molecular weight of 515.73 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID100784916
Molecular FormulaC29H37N7S
Molecular Weight515.73 g/mol
Exact Mass515.28
IUPAC Name1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESCC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)CC1
InChIInChI=1S/C29H37N7S/c1-22-13-15-35(16-14-22)26-21-27(36-19-17-34(18-20-36)25-11-7-4-8-12-25)32-28(31-26)33-29(37)30-23(2)24-9-5-3-6-10-24/h3-12,21-23H,13-20H2,1-2H3,(H2,30,31,32,33,37)/t23-/m1/s1
InChIKeyFUDSBWTZXIVUKR-HSZRJFAPSA-N
XLogP5.09
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.73
LogP ≤ 55.09
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-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 125046842
1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674
1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197405
1-[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785327
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785160
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784713
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100784665
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785050
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785054
1-[4-(azepan-1-yl)-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 125046910

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (CID 100784916) is 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is FUDSBWTZXIVUKR-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H37N7S/c1-22-13-15-35(16-14-22)26-21-27(36-19-17-34(18-20-36)25-11-7-4-8-12-25)32-28(31-26)33-29(37)30-23(2)24-9-5-3-6-10-24/h3-12,21-23H,13-20H2,1-2H3,(H2,30,31,32,33,37)/t23-/m1/s1.
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 515.73 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 100784916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).