N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C18H24N6O5 — CID 23493727

IUPACN-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCOCCN(CCOC)c1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H24N6O5/c1-13(25)21-14-4-6-15(7-5-14)22-17-16(24(26)27)18(20-12-19-17)23(8-10-28-2)9-11-29-3/h4-7,12H,8-11H2,1-3H3,(H,21,25)(H,19,20,22)
InChIKeyGDOWENLEAFWICO-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.19
Rot. Bonds11

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

N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 23493727) has the molecular formula C18H24N6O5 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID23493727
Molecular FormulaC18H24N6O5
Molecular Weight404.43 g/mol
Exact Mass404.18
IUPAC NameN-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCOCCN(CCOC)c1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H24N6O5/c1-13(25)21-14-4-6-15(7-5-14)22-17-16(24(26)27)18(20-12-19-17)23(8-10-28-2)9-11-29-3/h4-7,12H,8-11H2,1-3H3,(H,21,25)(H,19,20,22)
InChIKeyGDOWENLEAFWICO-UHFFFAOYSA-N
XLogP2.19
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
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

6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23493662
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
N-[4-[[5-amino-6-[bis(2-methoxyethyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 19141681
6-N-(2-ethylphenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23482627
N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488741
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 23488015
4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 23488871
N-[4-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538130
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
6-N,6-N-bis(2-methoxyethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492928

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 23493727) is N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is COCCN(CCOC)c1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is GDOWENLEAFWICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O5/c1-13(25)21-14-4-6-15(7-5-14)22-17-16(24(26)27)18(20-12-19-17)23(8-10-28-2)9-11-29-3/h4-7,12H,8-11H2,1-3H3,(H,21,25)(H,19,20,22).
What are the key properties of N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 404.43 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23493727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).