6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine

C17H14ClN5O3 — CID 86615745

IUPAC6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ccc(Nc3ncnc(Cl)c3[N+](=O)[O-])cc2C)cn1
InChIInChI=1S/C17H14ClN5O3/c1-10-7-12(22-17-15(23(24)25)16(18)20-9-21-17)4-6-14(10)26-13-5-3-11(2)19-8-13/h3-9H,1-2H3,(H,20,21,22)
InChIKeySPYMLZXPRYZMCZ-UHFFFAOYSA-N
MW371.78 g/mol
LogP4.59
Rot. Bonds5

About 6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine

6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine (PubChem CID 86615745) has the molecular formula C17H14ClN5O3 and a molecular weight of 371.78 g/mol. Its IUPAC name is 6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine
PubChem CID86615745
Molecular FormulaC17H14ClN5O3
Molecular Weight371.78 g/mol
Exact Mass371.08
IUPAC Name6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ccc(Nc3ncnc(Cl)c3[N+](=O)[O-])cc2C)cn1
InChIInChI=1S/C17H14ClN5O3/c1-10-7-12(22-17-15(23(24)25)16(18)20-9-21-17)4-6-14(10)26-13-5-3-11(2)19-8-13/h3-9H,1-2H3,(H,20,21,22)
InChIKeySPYMLZXPRYZMCZ-UHFFFAOYSA-N
XLogP4.59
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 54.59
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

6-chloro-N-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180
6-chloro-5-methyl-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 59453247
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 62100522
6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride
CID 66623307
6-chloro-N-(3-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62100386
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349
ethane;N-[4-[(6-ethenyl-3-pyridinyl)oxy]-3-methylphenyl]-6-nitroquinazolin-4-amine
CID 162431536
N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-1H-pyrazol-4-amine
CID 141149120
(E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid
CID 143529765

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine (CID 86615745) is 6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine is Cc1ccc(Oc2ccc(Nc3ncnc(Cl)c3[N+](=O)[O-])cc2C)cn1.
What is the InChIKey of 6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine?
The InChIKey is SPYMLZXPRYZMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3/c1-10-7-12(22-17-15(23(24)25)16(18)20-9-21-17)4-6-14(10)26-13-5-3-11(2)19-8-13/h3-9H,1-2H3,(H,20,21,22).
What are the key properties of 6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine?
6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine has a molecular weight of 371.78 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 86615745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).