1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea

C18H21N9O — CID 125161705

IUPAC1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea
SMILESCc1nnnn1-c1ccc(NC(=O)N[C@@H]2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C18H21N9O/c1-13-23-24-25-27(13)16-7-5-14(6-8-16)21-18(28)22-15-4-2-11-26(12-15)17-19-9-3-10-20-17/h3,5-10,15H,2,4,11-12H2,1H3,(H2,21,22,28)/t15-/m1/s1
InChIKeyXQXRMAYADYXONV-OAHLLOKOSA-N
MW379.43 g/mol
LogP1.55
Rot. Bonds4

About 1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea

1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea (PubChem CID 125161705) has the molecular formula C18H21N9O and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea
PubChem CID125161705
Molecular FormulaC18H21N9O
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea
SMILESCc1nnnn1-c1ccc(NC(=O)N[C@@H]2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C18H21N9O/c1-13-23-24-25-27(13)16-7-5-14(6-8-16)21-18(28)22-15-4-2-11-26(12-15)17-19-9-3-10-20-17/h3,5-10,15H,2,4,11-12H2,1H3,(H2,21,22,28)/t15-/m1/s1
InChIKeyXQXRMAYADYXONV-OAHLLOKOSA-N
XLogP1.55
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(2-oxoimidazolidin-1-yl)phenyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 55809666
2-[4-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]carbamoylamino]pyrazol-1-yl]acetamide
CID 95151795
(3S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 37037042
N-[4-fluoro-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]carbamoylamino]phenyl]propanamide
CID 97438128
1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[4-(5-methyltetrazol-1-yl)phenyl]urea
CID 118793287
1-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 55809342
1-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[4-(2-methylimidazol-1-yl)phenyl]urea
CID 125166653
1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 55809472
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)butanamide
CID 79024327
(2R)-2-amino-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 119857933
1-[1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]-3-pyridin-4-ylurea
CID 128965407
1-[(2S)-1-imidazol-1-ylpropan-2-yl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea
CID 94122854

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
The IUPAC name of 1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea (CID 125161705) is 1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea.
What is the SMILES notation for 1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
The canonical SMILES for 1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea is Cc1nnnn1-c1ccc(NC(=O)N[C@@H]2CCCN(c3ncccn3)C2)cc1.
What is the InChIKey of 1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
The InChIKey is XQXRMAYADYXONV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N9O/c1-13-23-24-25-27(13)16-7-5-14(6-8-16)21-18(28)22-15-4-2-11-26(12-15)17-19-9-3-10-20-17/h3,5-10,15H,2,4,11-12H2,1H3,(H2,21,22,28)/t15-/m1/s1.
What are the key properties of 1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea?
1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea has a molecular weight of 379.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea is sourced from PubChem (CID 125161705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).