[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate

C21H20N4O2 — CID 127036831

IUPAC[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate
SMILESNc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCCC3)c2)n1
InChIInChI=1S/C21H20N4O2/c22-20-23-18(15-7-2-1-3-8-15)14-19(24-20)16-9-6-10-17(13-16)27-21(26)25-11-4-5-12-25/h1-3,6-10,13-14H,4-5,11-12H2,(H2,22,23,24)
InChIKeyGACMIYCVRUMFFL-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.99
Rot. Bonds3

About [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate

[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate (PubChem CID 127036831) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate
PubChem CID127036831
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate
SMILESNc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCCC3)c2)n1
InChIInChI=1S/C21H20N4O2/c22-20-23-18(15-7-2-1-3-8-15)14-19(24-20)16-9-6-10-17(13-16)27-21(26)25-11-4-5-12-25/h1-3,6-10,13-14H,4-5,11-12H2,(H2,22,23,24)
InChIKeyGACMIYCVRUMFFL-UHFFFAOYSA-N
XLogP3.99
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-diethylcarbamate
CID 127037136
[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] N,N-di(propan-2-yl)carbamate
CID 127037137
[3-(2-Amino-6-phenylpyrimidin-4-yl)phenyl] 4-methylpiperazine-1-carboxylate
CID 127037154
4-(3,4-Dimethoxyphenyl)-6-phenyl-2-(1-pyrrolidinyl)pyrimidine
CID 630454
1-Ethyl-3-(3-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl]-phenyl)-urea
CID 11495480
6-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 11516699
2-ethyl-6-(3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11646256
4-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25131229
1-[4-(2-Aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 68519300
1-(4-Methoxyphenyl)-3-(3-(6-(pyrrolidin-1-yl)pyridin-2-yl)phenyl)urea
CID 117911495
5-(Aminomethyl)-6-(3-methoxyphenyl)-2-phenylpyrimidin-4-amine
CID 22220623
6-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 3235320

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate (CID 127036831) is [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate is Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCCC3)c2)n1.
What is the InChIKey of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate?
The InChIKey is GACMIYCVRUMFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c22-20-23-18(15-7-2-1-3-8-15)14-19(24-20)16-9-6-10-17(13-16)27-21(26)25-11-4-5-12-25/h1-3,6-10,13-14H,4-5,11-12H2,(H2,22,23,24).
What are the key properties of [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate?
[3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-phenylpyrimidin-4-yl)phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 127036831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).