[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C16H17ClN6O3 — CID 108776779

IUPAC[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncnc(Cl)c3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H17ClN6O3/c1-21-6-8-22(9-7-21)16(24)11-2-4-12(5-3-11)20-15-13(23(25)26)14(17)18-10-19-15/h2-5,10H,6-9H2,1H3,(H,18,19,20)
InChIKeyMBEBHQCOXYYIHD-UHFFFAOYSA-N
MW376.80 g/mol
LogP2.17
Rot. Bonds4

About [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 108776779) has the molecular formula C16H17ClN6O3 and a molecular weight of 376.80 g/mol. Its IUPAC name is [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID108776779
Molecular FormulaC16H17ClN6O3
Molecular Weight376.80 g/mol
Exact Mass376.11
IUPAC Name[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncnc(Cl)c3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H17ClN6O3/c1-21-6-8-22(9-7-21)16(24)11-2-4-12(5-3-11)20-15-13(23(25)26)14(17)18-10-19-15/h2-5,10H,6-9H2,1H3,(H,18,19,20)
InChIKeyMBEBHQCOXYYIHD-UHFFFAOYSA-N
XLogP2.17
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzoate
CID 23477346
N-[4-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23490197
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine
CID 108773252
6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 62100522
6-N-(4-iodophenyl)-4-N-(4-methylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 22526362
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23483576
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
4-[[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22539093
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835

Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 108776779) is [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Nc3ncnc(Cl)c3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MBEBHQCOXYYIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O3/c1-21-6-8-22(9-7-21)16(24)11-2-4-12(5-3-11)20-15-13(23(25)26)14(17)18-10-19-15/h2-5,10H,6-9H2,1H3,(H,18,19,20).
What are the key properties of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 376.80 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 108776779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).