N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide

C18H27N5O4 — CID 72882371

IUPACN-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)N1C[C@H](NC(=O)c2cn(C)c(=O)[nH]c2=O)[C@@H](C2CC2)C1
InChIInChI=1S/C18H27N5O4/c1-4-22(5-2)18(27)23-9-12(11-6-7-11)14(10-23)19-15(24)13-8-21(3)17(26)20-16(13)25/h8,11-12,14H,4-7,9-10H2,1-3H3,(H,19,24)(H,20,25,26)/t12-,14+/m1/s1
InChIKeyOMQWXWPSWQLYGS-OCCSQVGLSA-N
MW377.45 g/mol
LogP-0.02
Rot. Bonds5

About N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide

N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 72882371) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID72882371
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)N1C[C@H](NC(=O)c2cn(C)c(=O)[nH]c2=O)[C@@H](C2CC2)C1
InChIInChI=1S/C18H27N5O4/c1-4-22(5-2)18(27)23-9-12(11-6-7-11)14(10-23)19-15(24)13-8-21(3)17(26)20-16(13)25/h8,11-12,14H,4-7,9-10H2,1-3H3,(H,19,24)(H,20,25,26)/t12-,14+/m1/s1
InChIKeyOMQWXWPSWQLYGS-OCCSQVGLSA-N
XLogP-0.02
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide (CID 72882371) is N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide is CCN(CC)C(=O)N1C[C@H](NC(=O)c2cn(C)c(=O)[nH]c2=O)[C@@H](C2CC2)C1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is OMQWXWPSWQLYGS-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-4-22(5-2)18(27)23-9-12(11-6-7-11)14(10-23)19-15(24)13-8-21(3)17(26)20-16(13)25/h8,11-12,14H,4-7,9-10H2,1-3H3,(H,19,24)(H,20,25,26)/t12-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide?
N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 377.45 g/mol, XLogP of -0.02, 5 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-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 72882371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).