[4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate

C26H37N7O3 — CID 143667671

IUPAC[4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
SMILES[H]/N=C/c1c(NC(C)(C)C)nc(C2CN(C(=O)Oc3ccc(N4CCN(C(C)C)CC4)cc3)C2)[nH]c1=O
InChIInChI=1S/C26H37N7O3/c1-17(2)31-10-12-32(13-11-31)19-6-8-20(9-7-19)36-25(35)33-15-18(16-33)22-28-23(30-26(3,4)5)21(14-27)24(34)29-22/h6-9,14,17-18,27H,10-13,15-16H2,1-5H3,(H2,28,29,30,34)/b27-14+
InChIKeyAQPWAFZESHPYPV-MZJWZYIUSA-N
MW495.63 g/mol
LogP3.11
Rot. Bonds6

About [4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate

[4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate (PubChem CID 143667671) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is [4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Name[4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
PubChem CID143667671
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name[4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
SMILES[H]/N=C/c1c(NC(C)(C)C)nc(C2CN(C(=O)Oc3ccc(N4CCN(C(C)C)CC4)cc3)C2)[nH]c1=O
InChIInChI=1S/C26H37N7O3/c1-17(2)31-10-12-32(13-11-31)19-6-8-20(9-7-19)36-25(35)33-15-18(16-33)22-28-23(30-26(3,4)5)21(14-27)24(34)29-22/h6-9,14,17-18,27H,10-13,15-16H2,1-5H3,(H2,28,29,30,34)/b27-14+
InChIKeyAQPWAFZESHPYPV-MZJWZYIUSA-N
XLogP3.11
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide
CID 136504786
(2S)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461848
4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 136504773
(2R)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461849
(2S)-N-cyclopentyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 2576020
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
N-(cyclopentylcarbamoyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 18093958
5-methanimidoyl-6-oxo-4-(propan-2-ylamino)-1H-pyrimidine-2-carboxylic acid
CID 176971772
2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one
CID 143667665
(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43585529
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)propanamide
CID 46162037

Frequently Asked Questions

What is the IUPAC name of [4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate?
The IUPAC name of [4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate (CID 143667671) is [4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for [4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for [4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate is [H]/N=C/c1c(NC(C)(C)C)nc(C2CN(C(=O)Oc3ccc(N4CCN(C(C)C)CC4)cc3)C2)[nH]c1=O.
What is the InChIKey of [4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate?
The InChIKey is AQPWAFZESHPYPV-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-17(2)31-10-12-32(13-11-31)19-6-8-20(9-7-19)36-25(35)33-15-18(16-33)22-28-23(30-26(3,4)5)21(14-27)24(34)29-22/h6-9,14,17-18,27H,10-13,15-16H2,1-5H3,(H2,28,29,30,34)/b27-14+.
What are the key properties of [4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate?
[4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate has a molecular weight of 495.63 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 143667671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).