tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate

C21H23N5O3 — CID 143546241

IUPACtert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nccc(-c2cc(C(N)=O)c(-c3ccccc3)[nH]2)n1
InChIInChI=1S/C21H23N5O3/c1-21(2,3)29-20(28)26(4)19-23-11-10-15(25-19)16-12-14(18(22)27)17(24-16)13-8-6-5-7-9-13/h5-12,24H,1-4H3,(H2,22,27)
InChIKeyBGKCGJODUACSEH-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate

tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate (PubChem CID 143546241) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate
PubChem CID143546241
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Nametert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nccc(-c2cc(C(N)=O)c(-c3ccccc3)[nH]2)n1
InChIInChI=1S/C21H23N5O3/c1-21(2,3)29-20(28)26(4)19-23-11-10-15(25-19)16-12-14(18(22)27)17(24-16)13-8-6-5-7-9-13/h5-12,24H,1-4H3,(H2,22,27)
InChIKeyBGKCGJODUACSEH-UHFFFAOYSA-N
XLogP3.61
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(3-iodo-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]-N-methylcarbamate
CID 163249895
5-(2-aminopyrimidin-4-yl)-2-(3-methoxy-2-methylphenyl)-1H-pyrrole-3-carboxamide
CID 24809837
2-[5-(2-aminopyrimidin-4-yl)-2-(4-chlorophenyl)-1H-pyrrol-3-yl]benzamide
CID 175261561
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CID 139215579
tert-butyl N-[5-(4-aminophenyl)-1H-imidazol-2-yl]-N-methylcarbamate
CID 90784928
tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate
CID 69081061
5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide;sulfuric acid
CID 52939598
tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate
CID 67301164
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
tert-butyl N-(2-cyanopyrimidin-4-yl)-N-methylcarbamate
CID 23625857
2-(3-methoxyphenyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxamide
CID 24809725
tert-butyl N-(1-benzyl-4-phenylimidazol-2-yl)-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate (CID 143546241) is tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1nccc(-c2cc(C(N)=O)c(-c3ccccc3)[nH]2)n1.
What is the InChIKey of tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate?
The InChIKey is BGKCGJODUACSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-21(2,3)29-20(28)26(4)19-23-11-10-15(25-19)16-12-14(18(22)27)17(24-16)13-8-6-5-7-9-13/h5-12,24H,1-4H3,(H2,22,27).
What are the key properties of tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate?
tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate has a molecular weight of 393.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-carbamoyl-5-phenyl-1H-pyrrol-2-yl)pyrimidin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 143546241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).