benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate

C21H30N4O4 — CID 46903637

IUPACbenzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCC(C)C(CO)NCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O
InChIInChI=1S/C21H30N4O4/c1-3-16(2)18(14-26)22-11-7-12-25-13-10-19(23-20(25)27)24-21(28)29-15-17-8-5-4-6-9-17/h4-6,8-10,13,16,18,22,26H,3,7,11-12,14-15H2,1-2H3,(H,23,24,27,28)
InChIKeyALUXKSFYDSVBFK-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.38
Rot. Bonds11

About benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate

benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 46903637) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID46903637
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Namebenzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCC(C)C(CO)NCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O
InChIInChI=1S/C21H30N4O4/c1-3-16(2)18(14-26)22-11-7-12-25-13-10-19(23-20(25)27)24-21(28)29-15-17-8-5-4-6-9-17/h4-6,8-10,13,16,18,22,26H,3,7,11-12,14-15H2,1-2H3,(H,23,24,27,28)
InChIKeyALUXKSFYDSVBFK-UHFFFAOYSA-N
XLogP2.38
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[4-[5-(benzylcarbamoyl)-1,3,4-thiadiazol-2-yl]butyl]-2-oxopyrimidin-4-yl]carbamate
CID 118622598
benzyl N-(1-tert-butyl-2-oxopyrimidin-4-yl)carbamate
CID 118527129
benzyl N-[1-[2-[2-aminoethyl(2-oxopropyl)amino]-2-oxoethyl]-2-oxopyrimidin-4-yl]carbamate
CID 71201669
benzyl N-[1-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-2-oxopyrimidin-4-yl]carbamate
CID 144993323
benzyl N-[(2S,3S)-1-[3-(benzimidazol-1-yl)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55937819
benzyl N-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 10665195
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate
CID 123365033
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
6-(phenylmethoxycarbonylamino)pyridine-2-carboxylic acid
CID 63643408

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate (CID 46903637) is benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate is CCC(C)C(CO)NCCCn1ccc(NC(=O)OCc2ccccc2)nc1=O.
What is the InChIKey of benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is ALUXKSFYDSVBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-3-16(2)18(14-26)22-11-7-12-25-13-10-19(23-20(25)27)24-21(28)29-15-17-8-5-4-6-9-17/h4-6,8-10,13,16,18,22,26H,3,7,11-12,14-15H2,1-2H3,(H,23,24,27,28).
What are the key properties of benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate?
benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 402.50 g/mol, XLogP of 2.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3-[(1-hydroxy-3-methylpentan-2-yl)amino]propyl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 46903637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).