2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide

C18H30N4O3 — CID 97118463

IUPAC2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCOCCCN1CC[C@H](CNC(=O)c2cnc(C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C18H30N4O3/c1-18(2,3)17-20-11-14(16(24)21-17)15(23)19-10-13-6-8-22(12-13)7-5-9-25-4/h11,13H,5-10,12H2,1-4H3,(H,19,23)(H,20,21,24)/t13-/m1/s1
InChIKeyBJPOTMISLLPJHL-CYBMUJFWSA-N
MW350.46 g/mol
LogP1.16
Rot. Bonds7

About 2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 97118463) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID97118463
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCOCCCN1CC[C@H](CNC(=O)c2cnc(C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C18H30N4O3/c1-18(2,3)17-20-11-14(16(24)21-17)15(23)19-10-13-6-8-22(12-13)7-5-9-25-4/h11,13H,5-10,12H2,1-4H3,(H,19,23)(H,20,21,24)/t13-/m1/s1
InChIKeyBJPOTMISLLPJHL-CYBMUJFWSA-N
XLogP1.16
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.16
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

6-methoxy-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 125169256
5-hydroxy-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
CID 118782526
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 95238690
N-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-(1-methyl-6-oxopyridazin-3-yl)benzamide
CID 122559398
1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 97437618
1-(2,6-dimethyl-3-pyridinyl)-3-[[(3S)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 97456473
2-methyl-N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 70727053
1-(1-ethyltriazol-4-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 125166052
1-[[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 72885243
4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 95238744
1-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-3-quinolin-7-ylurea
CID 97444304
1-(2,3-dimethylquinoxalin-6-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 124750057

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 97118463) is 2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide is COCCCN1CC[C@H](CNC(=O)c2cnc(C(C)(C)C)[nH]c2=O)C1.
What is the InChIKey of 2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is BJPOTMISLLPJHL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-18(2,3)17-20-11-14(16(24)21-17)15(23)19-10-13-6-8-22(12-13)7-5-9-25-4/h11,13H,5-10,12H2,1-4H3,(H,19,23)(H,20,21,24)/t13-/m1/s1.
What are the key properties of 2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 350.46 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97118463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).