6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine

C15H16ClN5O3 — CID 108773252

IUPAC6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C15H16ClN5O3/c16-14-13(21(22)23)15(18-10-17-14)19-12-3-1-11(2-4-12)9-20-5-7-24-8-6-20/h1-4,10H,5-9H2,(H,17,18,19)
InChIKeyVWYSVHBTHXCNLF-UHFFFAOYSA-N
MW349.78 g/mol
LogP2.61
Rot. Bonds5

About 6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine

6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine (PubChem CID 108773252) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is 6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine
PubChem CID108773252
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C15H16ClN5O3/c16-14-13(21(22)23)15(18-10-17-14)19-12-3-1-11(2-4-12)9-20-5-7-24-8-6-20/h1-4,10H,5-9H2,(H,17,18,19)
InChIKeyVWYSVHBTHXCNLF-UHFFFAOYSA-N
XLogP2.61
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 52.61
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

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-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538128
1-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533671
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534952
4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22526205
N-[4-(morpholin-4-ylmethyl)phenyl]-7H-purin-6-amine
CID 108773228
6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 23491204
4-N-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534185
[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 108776779
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine (CID 108773252) is 6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Cl)ncnc1Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine?
The InChIKey is VWYSVHBTHXCNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c16-14-13(21(22)23)15(18-10-17-14)19-12-3-1-11(2-4-12)9-20-5-7-24-8-6-20/h1-4,10H,5-9H2,(H,17,18,19).
What are the key properties of 6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine?
6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine has a molecular weight of 349.78 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 108773252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).