N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C18H23N7O4 — CID 22538128

IUPACN-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(NCCN3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H23N7O4/c1-13(26)22-14-2-4-15(5-3-14)23-18-16(25(27)28)17(20-12-21-18)19-6-7-24-8-10-29-11-9-24/h2-5,12H,6-11H2,1H3,(H,22,26)(H2,19,20,21,23)
InChIKeyHVJBKQLAUAGHNU-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.83
Rot. Bonds8

About N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 22538128) has the molecular formula C18H23N7O4 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID22538128
Molecular FormulaC18H23N7O4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC NameN-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(NCCN3CCOCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H23N7O4/c1-13(26)22-14-2-4-15(5-3-14)23-18-16(25(27)28)17(20-12-21-18)19-6-7-24-8-10-29-11-9-24/h2-5,12H,6-11H2,1H3,(H,22,26)(H2,19,20,21,23)
InChIKeyHVJBKQLAUAGHNU-UHFFFAOYSA-N
XLogP1.83
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

1-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533671
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352
4-N-(4-butylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23478586
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884
6-(2-tert-butylhydrazinyl)-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22537557
N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22526179
4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534185
4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23486009
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
6-N-(3-methoxypropyl)-4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22526593
5-nitro-6-N-(2-piperidin-1-ylethyl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486506
N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 23488015

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 22538128) is N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(NCCN3CCOCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is HVJBKQLAUAGHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O4/c1-13(26)22-14-2-4-15(5-3-14)23-18-16(25(27)28)17(20-12-21-18)19-6-7-24-8-10-29-11-9-24/h2-5,12H,6-11H2,1H3,(H,22,26)(H2,19,20,21,23).
What are the key properties of N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 401.43 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 22538128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).