1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde

C18H18ClN5O2 — CID 18520504

IUPAC1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde
SMILESCCc1c(C=O)cnn1-c1nc(Cl)cc(NCc2ccc(OC)cc2)n1
InChIInChI=1S/C18H18ClN5O2/c1-3-15-13(11-25)10-21-24(15)18-22-16(19)8-17(23-18)20-9-12-4-6-14(26-2)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,20,22,23)
InChIKeyVUGCDCJOZQSEIJ-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.31
Rot. Bonds7

About 1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde

1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde (PubChem CID 18520504) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde
PubChem CID18520504
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde
SMILESCCc1c(C=O)cnn1-c1nc(Cl)cc(NCc2ccc(OC)cc2)n1
InChIInChI=1S/C18H18ClN5O2/c1-3-15-13(11-25)10-21-24(15)18-22-16(19)8-17(23-18)20-9-12-4-6-14(26-2)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,20,22,23)
InChIKeyVUGCDCJOZQSEIJ-UHFFFAOYSA-N
XLogP3.31
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde
CID 18520498
3-chloro-6-[(4-methoxyphenyl)methylamino]pyridazine-4-carbaldehyde
CID 121245197
6-chloro-2-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 118937016
6-chloro-2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-propan-2-ylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 18520585
6-chloro-2-[4-[3-(9-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 91557624
6-chloro-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767088
6-chloro-N-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-amine
CID 82463263
6-N-ethyl-4-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 80785216
5-chloro-N-[(4-methoxyphenyl)methyl]pyridazin-3-amine
CID 134419132
5-chloro-N-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918380
6-chloro-N-[(4-ethylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 106900562
6-chloro-N-[(3-ethyl-5-methoxyphenyl)methyl]pyrazin-2-amine
CID 89324365

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde (CID 18520504) is 1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde is CCc1c(C=O)cnn1-c1nc(Cl)cc(NCc2ccc(OC)cc2)n1.
What is the InChIKey of 1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde?
The InChIKey is VUGCDCJOZQSEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-3-15-13(11-25)10-21-24(15)18-22-16(19)8-17(23-18)20-9-12-4-6-14(26-2)7-5-12/h4-8,10-11H,3,9H2,1-2H3,(H,20,22,23).
What are the key properties of 1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde?
1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde has a molecular weight of 371.83 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 18520504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).