4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde

C14H14ClN3O2 — CID 66334683

IUPAC4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde
SMILESCOc1ccc(CN(C)c2ncnc(Cl)c2C=O)cc1
InChIInChI=1S/C14H14ClN3O2/c1-18(7-10-3-5-11(20-2)6-4-10)14-12(8-19)13(15)16-9-17-14/h3-6,8-9H,7H2,1-2H3
InChIKeyREDJWOLPZYBXAV-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.59
Rot. Bonds5

About 4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde

4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde (PubChem CID 66334683) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde
PubChem CID66334683
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde
SMILESCOc1ccc(CN(C)c2ncnc(Cl)c2C=O)cc1
InChIInChI=1S/C14H14ClN3O2/c1-18(7-10-3-5-11(20-2)6-4-10)14-12(8-19)13(15)16-9-17-14/h3-6,8-9H,7H2,1-2H3
InChIKeyREDJWOLPZYBXAV-UHFFFAOYSA-N
XLogP2.59
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[(4-methoxyphenyl)methyl]-N-methyl-5-propan-2-ylpyrimidin-4-amine
CID 63730306
N-[(4-methoxyphenyl)methyl]-N,5,6-trimethylpyrimidin-4-amine
CID 165435267
4-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 66368177
4-N-[(4-methoxyphenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80794758
4-chloro-6-[methyl(pentyl)amino]pyrimidine-5-carbaldehyde
CID 66334529
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 169171407
N-[(4-methoxyphenyl)methyl]-N-methylthieno[3,2-d]pyrimidin-4-amine
CID 35790116
4-N-[(4-methoxyphenyl)methyl]-4-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80777408
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde
CID 114844036
4-chloro-6-[1-methoxypropan-2-yl(methyl)amino]pyrimidine-5-carbaldehyde
CID 66336656
2-[(6-chloro-5-formylpyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 66334990
3,5-dichloro-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine
CID 102756549

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde (CID 66334683) is 4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde is COc1ccc(CN(C)c2ncnc(Cl)c2C=O)cc1.
What is the InChIKey of 4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde?
The InChIKey is REDJWOLPZYBXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-18(7-10-3-5-11(20-2)6-4-10)14-12(8-19)13(15)16-9-17-14/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde?
4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde has a molecular weight of 291.74 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66334683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).