1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

C20H28N6O2S — CID 100778624

IUPAC1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C20H28N6O2S/c1-15-5-2-3-7-26(15)18-13-17(25-8-11-27-12-9-25)22-19(23-18)24-20(29)21-14-16-6-4-10-28-16/h4,6,10,13,15H,2-3,5,7-9,11-12,14H2,1H3,(H2,21,22,23,24,29)/t15-/m1/s1
InChIKeySBYQNTQFUYURTK-OAHLLOKOSA-N
MW416.55 g/mol
LogP2.77
Rot. Bonds5

About 1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 100778624) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
PubChem CID100778624
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Name1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C20H28N6O2S/c1-15-5-2-3-7-26(15)18-13-17(25-8-11-27-12-9-25)22-19(23-18)24-20(29)21-14-16-6-4-10-28-16/h4,6,10,13,15H,2-3,5,7-9,11-12,14H2,1H3,(H2,21,22,23,24,29)/t15-/m1/s1
InChIKeySBYQNTQFUYURTK-OAHLLOKOSA-N
XLogP2.77
TPSA78.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.77
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-(furan-2-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100778592
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125046271
1-[(2-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781899
1-[4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197211
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782300
1-[(4-methoxyphenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781132
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791778
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254630
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 125045950
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778636
1-cyclopentyl-3-[4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133180055

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 100778624) is 1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccco2)n1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The InChIKey is SBYQNTQFUYURTK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-15-5-2-3-7-26(15)18-13-17(25-8-11-27-12-9-25)22-19(23-18)24-20(29)21-14-16-6-4-10-28-16/h4,6,10,13,15H,2-3,5,7-9,11-12,14H2,1H3,(H2,21,22,23,24,29)/t15-/m1/s1.
What are the key properties of 1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
1-(furan-2-ylmethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 416.55 g/mol, XLogP of 2.77, 5 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-[(2R)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100778624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).