1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C26H33N7OS — CID 133254583

IUPAC1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccco3)n2)C1
InChIInChI=1S/C26H33N7OS/c1-20-7-5-11-33(19-20)24-17-23(32-14-12-31(13-15-32)21-8-3-2-4-9-21)28-25(29-24)30-26(35)27-18-22-10-6-16-34-22/h2-4,6,8-10,16-17,20H,5,7,11-15,18-19H2,1H3,(H2,27,28,29,30,35)
InChIKeyPJELGKABKFAXIB-UHFFFAOYSA-N
MW491.67 g/mol
LogP4.12
Rot. Bonds6

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

1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133254583) has the molecular formula C26H33N7OS and a molecular weight of 491.67 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID133254583
Molecular FormulaC26H33N7OS
Molecular Weight491.67 g/mol
Exact Mass491.25
IUPAC Name1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccco3)n2)C1
InChIInChI=1S/C26H33N7OS/c1-20-7-5-11-33(19-20)24-17-23(32-14-12-31(13-15-32)21-8-3-2-4-9-21)28-25(29-24)30-26(35)27-18-22-10-6-16-34-22/h2-4,6,8-10,16-17,20H,5,7,11-15,18-19H2,1H3,(H2,27,28,29,30,35)
InChIKeyPJELGKABKFAXIB-UHFFFAOYSA-N
XLogP4.12
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778719
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778674
1-[4-chloro-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 133254604
1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254566
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779520
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125046271
1-[(4-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781575
1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781949
1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778736
1-(furan-2-ylmethyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100778690
1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 133252594
1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197065

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 133254583) is 1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is CC1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccco3)n2)C1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is PJELGKABKFAXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7OS/c1-20-7-5-11-33(19-20)24-17-23(32-14-12-31(13-15-32)21-8-3-2-4-9-21)28-25(29-24)30-26(35)27-18-22-10-6-16-34-22/h2-4,6,8-10,16-17,20H,5,7,11-15,18-19H2,1H3,(H2,27,28,29,30,35).
What are the key properties of 1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 491.67 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133254583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).