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

C21H29N5O2 — CID 112879888

IUPACethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(NC(C)CC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H29N5O2/c1-4-16(3)22-18-15-19(24-20(23-18)17-9-7-6-8-10-17)25-11-13-26(14-12-25)21(27)28-5-2/h6-10,15-16H,4-5,11-14H2,1-3H3,(H,22,23,24)
InChIKeyATVIPKOBVCKIAC-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.63
Rot. Bonds6

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

ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112879888) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112879888
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Nameethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(NC(C)CC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H29N5O2/c1-4-16(3)22-18-15-19(24-20(23-18)17-9-7-6-8-10-17)25-11-13-26(14-12-25)21(27)28-5-2/h6-10,15-16H,4-5,11-14H2,1-3H3,(H,22,23,24)
InChIKeyATVIPKOBVCKIAC-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112879854
6-(azepan-1-yl)-N-butan-2-yl-2-phenylpyrimidin-4-amine
CID 112879898
ethyl 4-[2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 3330168
1-[4-[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112879786
ethyl 4-[2-(2-methylpropylamino)-6-phenylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112933843
(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid
CID 143811326
2-phenyl-6-piperidin-1-yl-N-propan-2-ylpyrimidin-4-amine
CID 112879295
4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462494
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328
ethyl 4-[(2S)-2-[[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67464412
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67460314
6-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-5-[[2-phenyl-6-(propan-2-ylamino)pyrimidine-4-carbonyl]amino]hexanoic acid
CID 67462430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate (CID 112879888) is ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(NC(C)CC)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ATVIPKOBVCKIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-4-16(3)22-18-15-19(24-20(23-18)17-9-7-6-8-10-17)25-11-13-26(14-12-25)21(27)28-5-2/h6-10,15-16H,4-5,11-14H2,1-3H3,(H,22,23,24).
What are the key properties of ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(butan-2-ylamino)-2-phenylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112879888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).