benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate

C22H22N4O4 — CID 56520901

IUPACbenzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)Nc1cnc(-c2cccc(O)c2)nc1
InChIInChI=1S/C22H22N4O4/c27-19-9-4-8-17(12-19)21-24-13-18(14-25-21)26-20(28)10-5-11-23-22(29)30-15-16-6-2-1-3-7-16/h1-4,6-9,12-14,27H,5,10-11,15H2,(H,23,29)(H,26,28)
InChIKeyOVYZGMWTGBJLKH-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.49
Rot. Bonds8

About benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate

benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate (PubChem CID 56520901) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate
PubChem CID56520901
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namebenzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)Nc1cnc(-c2cccc(O)c2)nc1
InChIInChI=1S/C22H22N4O4/c27-19-9-4-8-17(12-19)21-24-13-18(14-25-21)26-20(28)10-5-11-23-22(29)30-15-16-6-2-1-3-7-16/h1-4,6-9,12-14,27H,5,10-11,15H2,(H,23,29)(H,26,28)
InChIKeyOVYZGMWTGBJLKH-UHFFFAOYSA-N
XLogP3.49
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-oxo-3-(4-phenylanilino)propyl]carbamate
CID 126005165
benzyl N-[4-oxo-4-[3-(piperidine-1-carbonyl)anilino]butyl]carbamate
CID 55892585
benzyl N-[4-oxo-4-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butyl]carbamate
CID 22170600
benzyl N-[4-(2,5-dibromoanilino)-4-oxobutyl]carbamate
CID 55874161
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[4-[2-(dimethylcarbamoyl)anilino]-4-oxobutyl]carbamate
CID 55872499
benzyl N-(5-diazo-4-oxopentyl)carbamate
CID 85177613
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
CID 165430807
benzyl N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]carbamate
CID 55837379
3-[(3-chlorophenyl)sulfonylamino]-N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]propanamide
CID 56519883
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate (CID 56520901) is benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate is O=C(CCCNC(=O)OCc1ccccc1)Nc1cnc(-c2cccc(O)c2)nc1.
What is the InChIKey of benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate?
The InChIKey is OVYZGMWTGBJLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-19-9-4-8-17(12-19)21-24-13-18(14-25-21)26-20(28)10-5-11-23-22(29)30-15-16-6-2-1-3-7-16/h1-4,6-9,12-14,27H,5,10-11,15H2,(H,23,29)(H,26,28).
What are the key properties of benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate?
benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 406.44 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[2-(3-hydroxyphenyl)pyrimidin-5-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 56520901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).