N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide

C20H31N3O5 — CID 59035700

IUPACN-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide
SMILESCCCCCC1CCC(C(=O)Nc2ccn([C@@H]3CO[C@H](CO)O3)c(=O)n2)CC1
InChIInChI=1S/C20H31N3O5/c1-2-3-4-5-14-6-8-15(9-7-14)19(25)21-16-10-11-23(20(26)22-16)17-13-27-18(12-24)28-17/h10-11,14-15,17-18,24H,2-9,12-13H2,1H3,(H,21,22,25,26)/t14?,15?,17-,18-/m0/s1
InChIKeyVOHGNHJVHHKFEL-RLNQZENFSA-N
MW393.48 g/mol
LogP2.43
Rot. Bonds8

About N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide

N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide (PubChem CID 59035700) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide
PubChem CID59035700
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC NameN-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide
SMILESCCCCCC1CCC(C(=O)Nc2ccn([C@@H]3CO[C@H](CO)O3)c(=O)n2)CC1
InChIInChI=1S/C20H31N3O5/c1-2-3-4-5-14-6-8-15(9-7-14)19(25)21-16-10-11-23(20(26)22-16)17-13-27-18(12-24)28-17/h10-11,14-15,17-18,24H,2-9,12-13H2,1H3,(H,21,22,25,26)/t14?,15?,17-,18-/m0/s1
InChIKeyVOHGNHJVHHKFEL-RLNQZENFSA-N
XLogP2.43
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate;ethanol;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-pentylcyclohexane-1-carboxylate
CID 157101180
4-[(dimethylamino)methylamino]-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 10236293
1-benzyl-3-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]urea
CID 59035568
N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-2-methyl-8-phenyloctanamide
CID 59035858
1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-4-[(2-oxo-1,3,2λ5-dioxaphosphonan-2-yl)amino]pyrimidin-2-one
CID 142664760
N-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 155602775
decyl N-[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamate
CID 174451863
tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate
CID 59035831
N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 59035833
(1R,4aR,4bR,10aS)-N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 59035642
N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide
CID 43520432

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide (CID 59035700) is N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide is CCCCCC1CCC(C(=O)Nc2ccn([C@@H]3CO[C@H](CO)O3)c(=O)n2)CC1.
What is the InChIKey of N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide?
The InChIKey is VOHGNHJVHHKFEL-RLNQZENFSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-2-3-4-5-14-6-8-15(9-7-14)19(25)21-16-10-11-23(20(26)22-16)17-13-27-18(12-24)28-17/h10-11,14-15,17-18,24H,2-9,12-13H2,1H3,(H,21,22,25,26)/t14?,15?,17-,18-/m0/s1.
What are the key properties of N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide?
N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide has a molecular weight of 393.48 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide is sourced from PubChem (CID 59035700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).