propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate

C28H29ClFN5O4 — CID 3956482

IUPACpropan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCc1nc(-c2ccccc2)nc(C(=O)N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)C(C)C2)c1C(=O)OC(C)C
InChIInChI=1S/C28H29ClFN5O4/c1-16(2)39-27(37)23-18(4)31-25(19-8-6-5-7-9-19)33-24(23)26(36)34-12-13-35(17(3)15-34)28(38)32-20-10-11-22(30)21(29)14-20/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,32,38)
InChIKeyAPKCXOMBYQMUNO-UHFFFAOYSA-N
MW554.02 g/mol
LogP5.19
Rot. Bonds5

About propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate

propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (PubChem CID 3956482) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
PubChem CID3956482
Molecular FormulaC28H29ClFN5O4
Molecular Weight554.02 g/mol
Exact Mass553.19
IUPAC Namepropan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCc1nc(-c2ccccc2)nc(C(=O)N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)C(C)C2)c1C(=O)OC(C)C
InChIInChI=1S/C28H29ClFN5O4/c1-16(2)39-27(37)23-18(4)31-25(19-8-6-5-7-9-19)33-24(23)26(36)34-12-13-35(17(3)15-34)28(38)32-20-10-11-22(30)21(29)14-20/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,32,38)
InChIKeyAPKCXOMBYQMUNO-UHFFFAOYSA-N
XLogP5.19
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-[4-[(3-chlorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3536312
propan-2-yl 4-[4-[(3-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3367924
propan-2-yl 4-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 5005210
ethyl 4-[4-(adamantane-1-carbonyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4676226
prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
CID 3967450
prop-2-enyl 4-[4-(3-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4040554
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 67344381
ethyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3451049
ethyl 4-[4-[(3-ethylphenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-2-methyl-6-phenylpyrimidine-5-carboxylate
CID 42743420
2-methylpropyl 4-methyl-6-(3-methyl-4-naphthalen-2-ylsulfonylpiperazine-1-carbonyl)-2-phenylpyrimidine-5-carboxylate
CID 3639040
(3S)-N-(3-chloro-4-fluorophenyl)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide;hydrochloride
CID 67345327
methyl 4-[4-(cyclopentanecarbonyl)-3-methylpiperazine-1-carbonyl]-2-phenyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 4694672

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate (CID 3956482) is propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate is Cc1nc(-c2ccccc2)nc(C(=O)N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)C(C)C2)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
The InChIKey is APKCXOMBYQMUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-16(2)39-27(37)23-18(4)31-25(19-8-6-5-7-9-19)33-24(23)26(36)34-12-13-35(17(3)15-34)28(38)32-20-10-11-22(30)21(29)14-20/h5-11,14,16-17H,12-13,15H2,1-4H3,(H,32,38).
What are the key properties of propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate?
propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate has a molecular weight of 554.02 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 3956482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).