1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea

C19H25N5O — CID 99839974

IUPAC1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea
SMILESCCc1ncc(NC(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cn1
InChIInChI=1S/C19H25N5O/c1-2-18-20-11-17(12-21-18)23-19(25)22-10-16-8-9-24(14-16)13-15-6-4-3-5-7-15/h3-7,11-12,16H,2,8-10,13-14H2,1H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyOVQFRQYAYDHEOO-INIZCTEOSA-N
MW339.44 g/mol
LogP2.68
Rot. Bonds6

About 1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea

1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea (PubChem CID 99839974) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea
PubChem CID99839974
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea
SMILESCCc1ncc(NC(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cn1
InChIInChI=1S/C19H25N5O/c1-2-18-20-11-17(12-21-18)23-19(25)22-10-16-8-9-24(14-16)13-15-6-4-3-5-7-15/h3-7,11-12,16H,2,8-10,13-14H2,1H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyOVQFRQYAYDHEOO-INIZCTEOSA-N
XLogP2.68
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-benzylpiperidin-3-yl)methyl]-3-phenylurea
CID 47081886
1-[[(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 95231138
1-[[1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 56760339
N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100
1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-propylpyrazol-3-yl)urea
CID 99839457
(1-benzylpyrrolidin-3-yl)methylurea
CID 119030980
1-[2-(1-benzylpyrrolidin-3-yl)ethyl]-3-(6-methoxy-3-pyridinyl)urea
CID 118770726
1-[2-[(3S)-1-benzylpyrrolidin-3-yl]ethyl]-3-(6-methoxy-3-pyridinyl)urea
CID 125157500
1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea
CID 95205026
ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate
CID 92717407
2-amino-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]acetamide
CID 96553008
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]acetamide
CID 66565184

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea?
The IUPAC name of 1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea (CID 99839974) is 1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea?
The canonical SMILES for 1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea is CCc1ncc(NC(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cn1.
What is the InChIKey of 1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea?
The InChIKey is OVQFRQYAYDHEOO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N5O/c1-2-18-20-11-17(12-21-18)23-19(25)22-10-16-8-9-24(14-16)13-15-6-4-3-5-7-15/h3-7,11-12,16H,2,8-10,13-14H2,1H3,(H2,22,23,25)/t16-/m0/s1.
What are the key properties of 1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea?
1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea has a molecular weight of 339.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-3-(2-ethylpyrimidin-5-yl)urea is sourced from PubChem (CID 99839974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).