ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate

C27H36N4O4 — CID 3579196

IUPACethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
SMILESCCCCC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)nc(CCC)c2C(=O)OCC)CC1C
InChIInChI=1S/C27H36N4O4/c1-5-8-15-22(32)31-17-16-30(18-19(31)4)26(33)24-23(27(34)35-7-3)21(12-6-2)28-25(29-24)20-13-10-9-11-14-20/h9-11,13-14,19H,5-8,12,15-18H2,1-4H3
InChIKeyFADIIVNGBZPOQQ-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.14
Rot. Bonds9

About ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate

ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate (PubChem CID 3579196) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
PubChem CID3579196
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Nameethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
SMILESCCCCC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)nc(CCC)c2C(=O)OCC)CC1C
InChIInChI=1S/C27H36N4O4/c1-5-8-15-22(32)31-17-16-30(18-19(31)4)26(33)24-23(27(34)35-7-3)21(12-6-2)28-25(29-24)20-13-10-9-11-14-20/h9-11,13-14,19H,5-8,12,15-18H2,1-4H3
InChIKeyFADIIVNGBZPOQQ-UHFFFAOYSA-N
XLogP4.14
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(4-chlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 5037497
ethyl 2-methyl-4-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743470
ethyl 4-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate
CID 4317454
ethyl 2-methyl-4-[3-methyl-4-(2-phenylbutanoyl)piperazine-1-carbonyl]-6-propylpyrimidine-5-carboxylate
CID 42743479
ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4676226
ethyl 4-(4-dodecanoyl-3-methylpiperazine-1-carbonyl)-2,6-dimethylpyrimidine-5-carboxylate
CID 4221331
ethyl 4-[4-(2-methoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3550545
ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3882109
prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
CID 3967450
ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
CID 42743382
ethyl 4-[4-[(2-bromophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 5039588
propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 5005210

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate (CID 3579196) is ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate is CCCCC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)nc(CCC)c2C(=O)OCC)CC1C.
What is the InChIKey of ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate?
The InChIKey is FADIIVNGBZPOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-5-8-15-22(32)31-17-16-30(18-19(31)4)26(33)24-23(27(34)35-7-3)21(12-6-2)28-25(29-24)20-13-10-9-11-14-20/h9-11,13-14,19H,5-8,12,15-18H2,1-4H3.
What are the key properties of ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate?
ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methyl-4-pentanoylpiperazine-1-carbonyl)-2-phenyl-6-propylpyrimidine-5-carboxylate is sourced from PubChem (CID 3579196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).