1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea

C23H27N5O2S — CID 125046324

IUPAC1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
SMILESCOc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1
InChIInChI=1S/C23H27N5O2S/c1-16-7-6-12-28(15-16)20-13-21(29-2)26-22(25-20)27-23(31)24-14-18-10-11-19(30-18)17-8-4-3-5-9-17/h3-5,8-11,13,16H,6-7,12,14-15H2,1-2H3,(H2,24,25,26,27,31)/t16-/m0/s1
InChIKeyNVLYYMXAUQDLPS-INIZCTEOSA-N
MW437.57 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea

1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (PubChem CID 125046324) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
PubChem CID125046324
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
SMILESCOc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1
InChIInChI=1S/C23H27N5O2S/c1-16-7-6-12-28(15-16)20-13-21(29-2)26-22(25-20)27-23(31)24-14-18-10-11-19(30-18)17-8-4-3-5-9-17/h3-5,8-11,13,16H,6-7,12,14-15H2,1-2H3,(H2,24,25,26,27,31)/t16-/m0/s1
InChIKeyNVLYYMXAUQDLPS-INIZCTEOSA-N
XLogP4.47
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.47
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-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254681
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779416
1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 133254671
1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779740
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779455
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-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045623
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779383
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
CID 133254696
1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254566
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254700
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 125046015

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (CID 125046324) is 1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1.
What is the InChIKey of 1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The InChIKey is NVLYYMXAUQDLPS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-16-7-6-12-28(15-16)20-13-21(29-2)26-22(25-20)27-23(31)24-14-18-10-11-19(30-18)17-8-4-3-5-9-17/h3-5,8-11,13,16H,6-7,12,14-15H2,1-2H3,(H2,24,25,26,27,31)/t16-/m0/s1.
What are the key properties of 1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea has a molecular weight of 437.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 125046324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).