1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea

C16H27N5OS — CID 133260821

IUPAC1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
SMILESCOc1cc(N2CCCC(C)C2)nc(NC(=S)NCC(C)C)n1
InChIInChI=1S/C16H27N5OS/c1-11(2)9-17-16(23)20-15-18-13(8-14(19-15)22-4)21-7-5-6-12(3)10-21/h8,11-12H,5-7,9-10H2,1-4H3,(H2,17,18,19,20,23)
InChIKeyDMKZVHUAOFZVPN-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea

1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea (PubChem CID 133260821) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
PubChem CID133260821
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
SMILESCOc1cc(N2CCCC(C)C2)nc(NC(=S)NCC(C)C)n1
InChIInChI=1S/C16H27N5OS/c1-11(2)9-17-16(23)20-15-18-13(8-14(19-15)22-4)21-7-5-6-12(3)10-21/h8,11-12H,5-7,9-10H2,1-4H3,(H2,17,18,19,20,23)
InChIKeyDMKZVHUAOFZVPN-UHFFFAOYSA-N
XLogP2.66
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.66
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-(2-methoxyethyl)-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047841
1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045623
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 133197092
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 133254361
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 133260828
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775733
1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 125047851
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047082
1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254566
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775821
1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 125046324
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 133260792

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea (CID 133260821) is 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea is COc1cc(N2CCCC(C)C2)nc(NC(=S)NCC(C)C)n1.
What is the InChIKey of 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The InChIKey is DMKZVHUAOFZVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-11(2)9-17-16(23)20-15-18-13(8-14(19-15)22-4)21-7-5-6-12(3)10-21/h8,11-12H,5-7,9-10H2,1-4H3,(H2,17,18,19,20,23).
What are the key properties of 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea has a molecular weight of 337.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 133260821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).