N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide

C21H29N5O2 — CID 99823436

IUPACN-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide
SMILESCO[C@@H](C)c1cccc(NC(=O)N2CCN(c3nccc(C(C)C)n3)CC2)c1
InChIInChI=1S/C21H29N5O2/c1-15(2)19-8-9-22-20(24-19)25-10-12-26(13-11-25)21(27)23-18-7-5-6-17(14-18)16(3)28-4/h5-9,14-16H,10-13H2,1-4H3,(H,23,27)/t16-/m0/s1
InChIKeyHYZUTCRXJQZVBQ-INIZCTEOSA-N
MW383.50 g/mol
LogP3.66
Rot. Bonds5

About N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide

N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide (PubChem CID 99823436) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide
PubChem CID99823436
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide
SMILESCO[C@@H](C)c1cccc(NC(=O)N2CCN(c3nccc(C(C)C)n3)CC2)c1
InChIInChI=1S/C21H29N5O2/c1-15(2)19-8-9-22-20(24-19)25-10-12-26(13-11-25)21(27)23-18-7-5-6-17(14-18)16(3)28-4/h5-9,14-16H,10-13H2,1-4H3,(H,23,27)/t16-/m0/s1
InChIKeyHYZUTCRXJQZVBQ-INIZCTEOSA-N
XLogP3.66
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(1S)-1-methoxyethyl]phenyl]-4-thiophen-2-ylpiperazine-1-carboxamide
CID 97088860
3-(hydroxymethyl)-N-[3-(1-methoxyethyl)phenyl]piperidine-1-carboxamide
CID 110923971
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
4-(6,7-dimethoxyquinazolin-4-yl)-N-(3-propan-2-ylphenyl)piperazine-1-carboxamide
CID 22707451
N-(3,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108866262
N-(3-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56923346
N-[3-(1-hydroxyethyl)phenyl]piperidine-1-carboxamide
CID 61348004
N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
(1S,4R)-4-[4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid
CID 167786580
[(2S)-oxolan-2-yl]-[4-(4-propan-2-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 126783230
N-[3-[(1R)-1-methoxyethyl]phenyl]-7-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 125458978
4-(4-methoxypyrimidin-2-yl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxamide
CID 118794972

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide (CID 99823436) is N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide is CO[C@@H](C)c1cccc(NC(=O)N2CCN(c3nccc(C(C)C)n3)CC2)c1.
What is the InChIKey of N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The InChIKey is HYZUTCRXJQZVBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15(2)19-8-9-22-20(24-19)25-10-12-26(13-11-25)21(27)23-18-7-5-6-17(14-18)16(3)28-4/h5-9,14-16H,10-13H2,1-4H3,(H,23,27)/t16-/m0/s1.
What are the key properties of N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide?
N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-methoxyethyl]phenyl]-4-(4-propan-2-ylpyrimidin-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 99823436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).