N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide

C27H33N5O — CID 4199979

IUPACN-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCc1nc(C)nc(N2CCN(C(=O)NCc3ccccc3)CC2)c1Cc1ccc(C)cc1
InChIInChI=1S/C27H33N5O/c1-4-25-24(18-22-12-10-20(2)11-13-22)26(30-21(3)29-25)31-14-16-32(17-15-31)27(33)28-19-23-8-6-5-7-9-23/h5-13H,4,14-19H2,1-3H3,(H,28,33)
InChIKeyMDAFFJCSYHFQNP-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.28
Rot. Bonds6

About N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide

N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 4199979) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID4199979
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC NameN-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCc1nc(C)nc(N2CCN(C(=O)NCc3ccccc3)CC2)c1Cc1ccc(C)cc1
InChIInChI=1S/C27H33N5O/c1-4-25-24(18-22-12-10-20(2)11-13-22)26(30-21(3)29-25)31-14-16-32(17-15-31)27(33)28-19-23-8-6-5-7-9-23/h5-13H,4,14-19H2,1-3H3,(H,28,33)
InChIKeyMDAFFJCSYHFQNP-UHFFFAOYSA-N
XLogP4.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3609310
N-benzyl-4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazine-1-carboxamide
CID 4232627
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 1029573
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4257801
2,2-dichloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1029555
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
CID 4193737
3-chloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3438221
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 42775208

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide (CID 4199979) is N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide is CCc1nc(C)nc(N2CCN(C(=O)NCc3ccccc3)CC2)c1Cc1ccc(C)cc1.
What is the InChIKey of N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is MDAFFJCSYHFQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-4-25-24(18-22-12-10-20(2)11-13-22)26(30-21(3)29-25)31-14-16-32(17-15-31)27(33)28-19-23-8-6-5-7-9-23/h5-13H,4,14-19H2,1-3H3,(H,28,33).
What are the key properties of N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 4199979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).