1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea

C19H23N5O — CID 94030270

IUPAC1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea
SMILESO=C(N[C@H]1CCCN(c2ncccn2)C1)N[C@H]1CCc2ccccc21
InChIInChI=1S/C19H23N5O/c25-19(23-17-9-8-14-5-1-2-7-16(14)17)22-15-6-3-12-24(13-15)18-20-10-4-11-21-18/h1-2,4-5,7,10-11,15,17H,3,6,8-9,12-13H2,(H2,22,23,25)/t15-,17-/m0/s1
InChIKeyABCBRUJDHJXUKT-RDJZCZTQSA-N
MW337.43 g/mol
LogP2.43
Rot. Bonds3

About 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea

1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea (PubChem CID 94030270) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea
PubChem CID94030270
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea
SMILESO=C(N[C@H]1CCCN(c2ncccn2)C1)N[C@H]1CCc2ccccc21
InChIInChI=1S/C19H23N5O/c25-19(23-17-9-8-14-5-1-2-7-16(14)17)22-15-6-3-12-24(13-15)18-20-10-4-11-21-18/h1-2,4-5,7,10-11,15,17H,3,6,8-9,12-13H2,(H2,22,23,25)/t15-,17-/m0/s1
InChIKeyABCBRUJDHJXUKT-RDJZCZTQSA-N
XLogP2.43
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
The IUPAC name of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea (CID 94030270) is 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea.
What is the SMILES notation for 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
The canonical SMILES for 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea is O=C(N[C@H]1CCCN(c2ncccn2)C1)N[C@H]1CCc2ccccc21.
What is the InChIKey of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
The InChIKey is ABCBRUJDHJXUKT-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H23N5O/c25-19(23-17-9-8-14-5-1-2-7-16(14)17)22-15-6-3-12-24(13-15)18-20-10-4-11-21-18/h1-2,4-5,7,10-11,15,17H,3,6,8-9,12-13H2,(H2,22,23,25)/t15-,17-/m0/s1.
What are the key properties of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea has a molecular weight of 337.43 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]urea is sourced from PubChem (CID 94030270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).