N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride

C19H31ClN4O2 — CID 154897750

IUPACN-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCC/C(C)=C/CCN1C[C@H](NC(=O)c2cnc[nH]c2=O)[C@@H](C(C)C)C1.Cl
InChIInChI=1S/C19H30N4O2.ClH/c1-5-14(4)7-6-8-23-10-16(13(2)3)17(11-23)22-19(25)15-9-20-12-21-18(15)24;/h7,9,12-13,16-17H,5-6,8,10-11H2,1-4H3,(H,22,25)(H,20,21,24);1H/b14-7+;/t16-,17+;/m1./s1
InChIKeyDSLJVJIFUMFWBF-OOVLMARSSA-N
MW382.94 g/mol
LogP2.62
Rot. Bonds7

About N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride

N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride (PubChem CID 154897750) has the molecular formula C19H31ClN4O2 and a molecular weight of 382.94 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
PubChem CID154897750
Molecular FormulaC19H31ClN4O2
Molecular Weight382.94 g/mol
Exact Mass382.21
IUPAC NameN-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCC/C(C)=C/CCN1C[C@H](NC(=O)c2cnc[nH]c2=O)[C@@H](C(C)C)C1.Cl
InChIInChI=1S/C19H30N4O2.ClH/c1-5-14(4)7-6-8-23-10-16(13(2)3)17(11-23)22-19(25)15-9-20-12-21-18(15)24;/h7,9,12-13,16-17H,5-6,8,10-11H2,1-4H3,(H,22,25)(H,20,21,24);1H/b14-7+;/t16-,17+;/m1./s1
InChIKeyDSLJVJIFUMFWBF-OOVLMARSSA-N
XLogP2.62
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-{(3R*,4S*)-4-isopropyl-1-[(3E)-4-methyl-3-hexen-1-yl]-3-pyrrolidinyl}-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide
CID 72876645
N-[(3R,4S)-1-(4-methylhex-3-enyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 91940305
N-[(3R,4S)-1-(3-methoxypropyl)-4-propylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154897662
N-[(3R,4S)-1-(4-methylhex-3-enyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 171149610

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride (CID 154897750) is N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride is CC/C(C)=C/CCN1C[C@H](NC(=O)c2cnc[nH]c2=O)[C@@H](C(C)C)C1.Cl.
What is the InChIKey of N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is DSLJVJIFUMFWBF-OOVLMARSSA-N. The full InChI is InChI=1S/C19H30N4O2.ClH/c1-5-14(4)7-6-8-23-10-16(13(2)3)17(11-23)22-19(25)15-9-20-12-21-18(15)24;/h7,9,12-13,16-17H,5-6,8,10-11H2,1-4H3,(H,22,25)(H,20,21,24);1H/b14-7+;/t16-,17+;/m1./s1.
What are the key properties of N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride?
N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 382.94 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 154897750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).