1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

C21H27N5O2 — CID 136580514

IUPAC1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
SMILESCc1cc(N2CCC(NC(=O)N[C@H]3c4ccccc4C[C@H]3O)CC2)nc(C)n1
InChIInChI=1S/C21H27N5O2/c1-13-11-19(23-14(2)22-13)26-9-7-16(8-10-26)24-21(28)25-20-17-6-4-3-5-15(17)12-18(20)27/h3-6,11,16,18,20,27H,7-10,12H2,1-2H3,(H2,24,25,28)/t18-,20+/m1/s1
InChIKeyWALBIQWITOGWPU-QUCCMNQESA-N
MW381.48 g/mol
LogP2.02
Rot. Bonds3

About 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 136580514) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

Compound Name1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
PubChem CID136580514
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
SMILESCc1cc(N2CCC(NC(=O)N[C@H]3c4ccccc4C[C@H]3O)CC2)nc(C)n1
InChIInChI=1S/C21H27N5O2/c1-13-11-19(23-14(2)22-13)26-9-7-16(8-10-26)24-21(28)25-20-17-6-4-3-5-15(17)12-18(20)27/h3-6,11,16,18,20,27H,7-10,12H2,1-2H3,(H2,24,25,28)/t18-,20+/m1/s1
InChIKeyWALBIQWITOGWPU-QUCCMNQESA-N
XLogP2.02
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 47374066
1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-(4-methoxy-2,3-dihydro-1H-inden-1-yl)urea
CID 126785973
2-amino-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-phenylpropanamide;dihydrochloride
CID 119897662
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 71977383
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 49432411
3-amino-N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-phenylpropanamide;dihydrochloride
CID 119954156
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-pyridin-2-ylpropanamide
CID 71977381
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-2-ethoxybenzamide
CID 136512747
1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea
CID 126787318
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-2-methyl-3-(methylamino)propanamide
CID 119897687
1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-phenylcyclohexyl)urea
CID 86882639
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 119897645

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The IUPAC name of 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea (CID 136580514) is 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea.
What is the SMILES notation for 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The canonical SMILES for 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea is Cc1cc(N2CCC(NC(=O)N[C@H]3c4ccccc4C[C@H]3O)CC2)nc(C)n1.
What is the InChIKey of 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The InChIKey is WALBIQWITOGWPU-QUCCMNQESA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13-11-19(23-14(2)22-13)26-9-7-16(8-10-26)24-21(28)25-20-17-6-4-3-5-15(17)12-18(20)27/h3-6,11,16,18,20,27H,7-10,12H2,1-2H3,(H2,24,25,28)/t18-,20+/m1/s1.
What are the key properties of 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 381.48 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 136580514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).