1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea

C19H29N7O — CID 126428306

IUPAC1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)NC[C@@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C19H29N7O/c1-14-17(15(2)24-23-14)7-11-25(3)19(27)22-12-16-6-4-10-26(13-16)18-20-8-5-9-21-18/h5,8-9,16H,4,6-7,10-13H2,1-3H3,(H,22,27)(H,23,24)/t16-/m0/s1
InChIKeyICUFTYQJBDSPQM-INIZCTEOSA-N
MW371.49 g/mol
LogP1.92
Rot. Bonds6

About 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea

1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea (PubChem CID 126428306) has the molecular formula C19H29N7O and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea
PubChem CID126428306
Molecular FormulaC19H29N7O
Molecular Weight371.49 g/mol
Exact Mass371.24
IUPAC Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)NC[C@@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C19H29N7O/c1-14-17(15(2)24-23-14)7-11-25(3)19(27)22-12-16-6-4-10-26(13-16)18-20-8-5-9-21-18/h5,8-9,16H,4,6-7,10-13H2,1-3H3,(H,22,27)(H,23,24)/t16-/m0/s1
InChIKeyICUFTYQJBDSPQM-INIZCTEOSA-N
XLogP1.92
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea?
The IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea (CID 126428306) is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea?
The canonical SMILES for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea is Cc1n[nH]c(C)c1CCN(C)C(=O)NC[C@@H]1CCCN(c2ncccn2)C1.
What is the InChIKey of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea?
The InChIKey is ICUFTYQJBDSPQM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N7O/c1-14-17(15(2)24-23-14)7-11-25(3)19(27)22-12-16-6-4-10-26(13-16)18-20-8-5-9-21-18/h5,8-9,16H,4,6-7,10-13H2,1-3H3,(H,22,27)(H,23,24)/t16-/m0/s1.
What are the key properties of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea?
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea has a molecular weight of 371.49 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]urea is sourced from PubChem (CID 126428306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).