N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide

C15H16N6O3 — CID 23488015

IUPACN-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESC=CCNc1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O3/c1-3-8-16-14-13(21(23)24)15(18-9-17-14)20-12-6-4-11(5-7-12)19-10(2)22/h3-7,9H,1,8H2,2H3,(H,19,22)(H2,16,17,18,20)
InChIKeyCWNLAPWRFWIBLM-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.68
Rot. Bonds7

About N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 23488015) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID23488015
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC NameN-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
SMILESC=CCNc1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O3/c1-3-8-16-14-13(21(23)24)15(18-9-17-14)20-12-6-4-11(5-7-12)19-10(2)22/h3-7,9H,1,8H2,2H3,(H,19,22)(H2,16,17,18,20)
InChIKeyCWNLAPWRFWIBLM-UHFFFAOYSA-N
XLogP2.68
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23488211
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487930
N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538128
N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493727
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23486666
N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538124
4-N-(2-methoxyphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487944
N-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22534268
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487935

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide (CID 23488015) is N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide is C=CCNc1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is CWNLAPWRFWIBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-3-8-16-14-13(21(23)24)15(18-9-17-14)20-12-6-4-11(5-7-12)19-10(2)22/h3-7,9H,1,8H2,2H3,(H,19,22)(H2,16,17,18,20).
What are the key properties of N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 328.33 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23488015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).