N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride

C18H29ClN4O3 — CID 154899258

IUPACN-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride
SMILESCOCCCN1C[C@H](NC(=O)Cc2cnc(C)[nH]c2=O)[C@@H](C2CC2)C1.Cl
InChIInChI=1S/C18H28N4O3.ClH/c1-12-19-9-14(18(24)20-12)8-17(23)21-16-11-22(6-3-7-25-2)10-15(16)13-4-5-13;/h9,13,15-16H,3-8,10-11H2,1-2H3,(H,21,23)(H,19,20,24);1H/t15-,16+;/m1./s1
InChIKeyIPTRLVTUVWNAPD-RCPFAERMSA-N
MW384.91 g/mol
LogP0.91
Rot. Bonds8

About N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride

N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride (PubChem CID 154899258) has the molecular formula C18H29ClN4O3 and a molecular weight of 384.91 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride
PubChem CID154899258
Molecular FormulaC18H29ClN4O3
Molecular Weight384.91 g/mol
Exact Mass384.19
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride
SMILESCOCCCN1C[C@H](NC(=O)Cc2cnc(C)[nH]c2=O)[C@@H](C2CC2)C1.Cl
InChIInChI=1S/C18H28N4O3.ClH/c1-12-19-9-14(18(24)20-12)8-17(23)21-16-11-22(6-3-7-25-2)10-15(16)13-4-5-13;/h9,13,15-16H,3-8,10-11H2,1-2H3,(H,21,23)(H,19,20,24);1H/t15-,16+;/m1./s1
InChIKeyIPTRLVTUVWNAPD-RCPFAERMSA-N
XLogP0.91
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-{2-[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone
CID 72851740
N-[rel-(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)-3-pyrrolidinyl]-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide hydrochloride
CID 72917120
N-[rel-(3R,4S)-1-cyclohexyl-4-cyclopropyl-3-pyrrolidinyl]-2-(6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide hydrochloride
CID 72930154
N-[(3R*,4S*)-4-cyclopropyl-1-(3-methoxypropyl)-3-pyrrolidinyl]-2-(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide
CID 133121399
N-[(3R*,4S*)-1-cyclohexyl-4-cyclopropyl-3-pyrrolidinyl]-2-(6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide
CID 133129025
5-[2-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 133134147
N-[(3R,4S)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 136314037
N-[(3R,4S)-1-(cyclobutylmethyl)-4-cyclopropylpyrrolidin-3-yl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 154897941
N-[(3R,4S)-4-cyclopropyl-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride
CID 154898309
N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-2-(6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride
CID 154899226
N-[(3R,4S)-4-cyclopropyl-1-(2-methylbut-2-enyl)pyrrolidin-3-yl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 171138303
N-[(3R,4S)-4-cyclopropyl-1-(2-methylbut-2-enyl)pyrrolidin-3-yl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride
CID 171149621

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride (CID 154899258) is N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride is COCCCN1C[C@H](NC(=O)Cc2cnc(C)[nH]c2=O)[C@@H](C2CC2)C1.Cl.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride?
The InChIKey is IPTRLVTUVWNAPD-RCPFAERMSA-N. The full InChI is InChI=1S/C18H28N4O3.ClH/c1-12-19-9-14(18(24)20-12)8-17(23)21-16-11-22(6-3-7-25-2)10-15(16)13-4-5-13;/h9,13,15-16H,3-8,10-11H2,1-2H3,(H,21,23)(H,19,20,24);1H/t15-,16+;/m1./s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride?
N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide;hydrochloride is sourced from PubChem (CID 154899258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).