ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate

C19H21N7O3 — CID 86728007

IUPACethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Nc2ncc(NC(=O)c3n[nH]c(C)c3C)cn2)c1
InChIInChI=1S/C19H21N7O3/c1-4-29-19(28)24-14-7-5-6-13(8-14)23-18-20-9-15(10-21-18)22-17(27)16-11(2)12(3)25-26-16/h5-10H,4H2,1-3H3,(H,22,27)(H,24,28)(H,25,26)(H,20,21,23)
InChIKeyOCQVRRBFBHGVEU-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.38
Rot. Bonds6

About ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate

ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate (PubChem CID 86728007) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate
PubChem CID86728007
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Nameethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Nc2ncc(NC(=O)c3n[nH]c(C)c3C)cn2)c1
InChIInChI=1S/C19H21N7O3/c1-4-29-19(28)24-14-7-5-6-13(8-14)23-18-20-9-15(10-21-18)22-17(27)16-11(2)12(3)25-26-16/h5-10H,4H2,1-3H3,(H,22,27)(H,24,28)(H,25,26)(H,20,21,23)
InChIKeyOCQVRRBFBHGVEU-UHFFFAOYSA-N
XLogP3.38
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate with MolForge

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Related Compounds

ethyl N-[2-(4-methylanilino)pyrimidin-5-yl]carbamate
CID 110178694
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
N-(3-chlorophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110858828
ethyl N-[2-[(6-anilino-3-pyridinyl)amino]pyrimidin-5-yl]carbamate
CID 110178368
ethyl N-(3-propoxyphenyl)carbamate
CID 60643143
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
N-(4-fluorophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110858631
[[6-[3-(ethoxycarbonylamino)anilino]-3-pyridinyl]amino] propanoate
CID 110177011
N-[3-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]phenyl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 167887221
4,5-dimethyl-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide
CID 90241214
N-(2-hydroxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 166816512

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate (CID 86728007) is ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate is CCOC(=O)Nc1cccc(Nc2ncc(NC(=O)c3n[nH]c(C)c3C)cn2)c1.
What is the InChIKey of ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate?
The InChIKey is OCQVRRBFBHGVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c1-4-29-19(28)24-14-7-5-6-13(8-14)23-18-20-9-15(10-21-18)22-17(27)16-11(2)12(3)25-26-16/h5-10H,4H2,1-3H3,(H,22,27)(H,24,28)(H,25,26)(H,20,21,23).
What are the key properties of ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate?
ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate has a molecular weight of 395.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]pyrimidin-2-yl]amino]phenyl]carbamate is sourced from PubChem (CID 86728007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).