tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate

C29H37N5O4 — CID 118221132

IUPACtert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)38-28(35)33-16-14-32(15-17-33)24-18-30-27(31-19-24)34(20-22-6-10-25(36-4)11-7-22)21-23-8-12-26(37-5)13-9-23/h6-13,18-19H,14-17,20-21H2,1-5H3
InChIKeyIOWCBWFXEXNNHF-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.76
Rot. Bonds8

About tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 118221132) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID118221132
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Nametert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)38-28(35)33-16-14-32(15-17-33)24-18-30-27(31-19-24)34(20-22-6-10-25(36-4)11-7-22)21-23-8-12-26(37-5)13-9-23/h6-13,18-19H,14-17,20-21H2,1-5H3
InChIKeyIOWCBWFXEXNNHF-UHFFFAOYSA-N
XLogP4.76
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 170041294
tert-butyl 4-[6-[(4-methoxyphenyl)methylsulfanyl]pyridazin-4-yl]piperazine-1-carboxylate
CID 171811305
tert-butyl 4-[1-[(4-methoxyphenyl)methyl]indazol-6-yl]piperazine-1-carboxylate
CID 59781293
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507
tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 167894701
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
CID 137403777
tert-butyl 4-[3-(4-methoxyphenoxy)pyrazin-2-yl]piperazine-1-carboxylate
CID 58247494
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67029992
tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 66600288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate (CID 118221132) is tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1.
What is the InChIKey of tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is IOWCBWFXEXNNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-29(2,3)38-28(35)33-16-14-32(15-17-33)24-18-30-27(31-19-24)34(20-22-6-10-25(36-4)11-7-22)21-23-8-12-26(37-5)13-9-23/h6-13,18-19H,14-17,20-21H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118221132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).