benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate

C20H22N6O3 — CID 122308248

IUPACbenzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C20H22N6O3/c27-19(13-23-20(28)29-14-16-6-2-1-3-7-16)22-9-8-21-17-12-18(25-15-24-17)26-10-4-5-11-26/h1-7,10-12,15H,8-9,13-14H2,(H,22,27)(H,23,28)(H,21,24,25)
InChIKeyHDOFLRCFIDQHJN-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.72
Rot. Bonds9

About benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate

benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate (PubChem CID 122308248) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate
PubChem CID122308248
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Namebenzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCCNc1cc(-n2cccc2)ncn1
InChIInChI=1S/C20H22N6O3/c27-19(13-23-20(28)29-14-16-6-2-1-3-7-16)22-9-8-21-17-12-18(25-15-24-17)26-10-4-5-11-26/h1-7,10-12,15H,8-9,13-14H2,(H,22,27)(H,23,28)(H,21,24,25)
InChIKeyHDOFLRCFIDQHJN-UHFFFAOYSA-N
XLogP1.72
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.72
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-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate
CID 122292820
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-2-carboxamide
CID 122308040
benzyl N-[2-oxo-2-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]ethyl]carbamate
CID 154775336
3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308024
2-(2-chloro-6-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122308294
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122308286
2-(4-chlorophenoxy)-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 71799987
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]ethoxycarbamic acid
CID 135285198
1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 71800083
benzyl N-[2-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126009561
benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate
CID 122316030

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate (CID 122308248) is benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NCCNc1cc(-n2cccc2)ncn1.
What is the InChIKey of benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate?
The InChIKey is HDOFLRCFIDQHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c27-19(13-23-20(28)29-14-16-6-2-1-3-7-16)22-9-8-21-17-12-18(25-15-24-17)26-10-4-5-11-26/h1-7,10-12,15H,8-9,13-14H2,(H,22,27)(H,23,28)(H,21,24,25).
What are the key properties of benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate?
benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate has a molecular weight of 394.44 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate is sourced from PubChem (CID 122308248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).