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

C19H30N4O2 — CID 72876645

IUPACN-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC/C(C)=C/CCN1C[C@H](NC(=O)c2cnc[nH]c2=O)[C@@H](C(C)C)C1
InChIInChI=1S/C19H30N4O2/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)/b14-7+/t16-,17+/m1/s1
InChIKeyNSPRUZVRHAHMGC-CTLLAADFSA-N
MW346.48 g/mol
LogP2.20
Rot. Bonds7

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

N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 72876645) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 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.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID72876645
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC NameN-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC/C(C)=C/CCN1C[C@H](NC(=O)c2cnc[nH]c2=O)[C@@H](C(C)C)C1
InChIInChI=1S/C19H30N4O2/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)/b14-7+/t16-,17+/m1/s1
InChIKeyNSPRUZVRHAHMGC-CTLLAADFSA-N
XLogP2.20
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[rel-(3R,4S)-1-(3-methoxypropyl)-4-propyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide hydrochloride
CID 72864856
5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 72879237
N'-{(3S*,4R*)-4-isopropyl-1-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide
CID 72922486
N-[(3R,4S)-1-(4-methylhex-3-enyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 91940305
N-(2-(4-cyclopentyl-6-oxopyrimidin-1(6H)-yl)ethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 121120402
N-[(3R*,4S*)-1-(3-methoxypropyl)-4-propyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide
CID 133130865
N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154897750
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?
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 (CID 72876645) is N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide.
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?
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 is CC/C(C)=C/CCN1C[C@H](NC(=O)c2cnc[nH]c2=O)[C@@H](C(C)C)C1.
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?
The InChIKey is NSPRUZVRHAHMGC-CTLLAADFSA-N. The full InChI is InChI=1S/C19H30N4O2/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)/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?
N-[(3R,4S)-1-[(E)-4-methylhex-3-enyl]-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 346.48 g/mol, XLogP of 2.20, 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 is sourced from PubChem (CID 72876645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).