ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate

C21H29N5O2 — CID 112933843

IUPACethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3ccccc3)nc(NCC(C)C)n2)CC1
InChIInChI=1S/C21H29N5O2/c1-4-28-21(27)26-12-10-25(11-13-26)19-14-18(17-8-6-5-7-9-17)23-20(24-19)22-15-16(2)3/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,22,23,24)
InChIKeyBTCZLAMXMVSMJF-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.49
Rot. Bonds6

About ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112933843) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112933843
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Nameethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3ccccc3)nc(NCC(C)C)n2)CC1
InChIInChI=1S/C21H29N5O2/c1-4-28-21(27)26-12-10-25(11-13-26)19-14-18(17-8-6-5-7-9-17)23-20(24-19)22-15-16(2)3/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,22,23,24)
InChIKeyBTCZLAMXMVSMJF-UHFFFAOYSA-N
XLogP3.49
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 3330168
1-[4-[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112934992
ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112879888
ethyl 4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112919896
ethyl 4-[[2-(cyclopropylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112933135
ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112935027
1-[4-[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112879786
2-methyl-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108736910
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
ethyl 4-[2-methyl-6-(1-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109369256
N-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936254

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate (CID 112933843) is ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(-c3ccccc3)nc(NCC(C)C)n2)CC1.
What is the InChIKey of ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is BTCZLAMXMVSMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-4-28-21(27)26-12-10-25(11-13-26)19-14-18(17-8-6-5-7-9-17)23-20(24-19)22-15-16(2)3/h5-9,14,16H,4,10-13,15H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112933843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).