4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde

C16H14ClN5O2 — CID 167428511

IUPAC4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Nc1ncc(Cl)c(-c2cnn(C)c2)n1
InChIInChI=1S/C16H14ClN5O2/c1-22-8-11(6-19-22)15-12(17)7-18-16(21-15)20-13-4-3-10(9-23)5-14(13)24-2/h3-9H,1-2H3,(H,18,20,21)
InChIKeyQPAGJACITXZUCC-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.10
Rot. Bonds5

About 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde

4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde (PubChem CID 167428511) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde
PubChem CID167428511
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Nc1ncc(Cl)c(-c2cnn(C)c2)n1
InChIInChI=1S/C16H14ClN5O2/c1-22-8-11(6-19-22)15-12(17)7-18-16(21-15)20-13-4-3-10(9-23)5-14(13)24-2/h3-9H,1-2H3,(H,18,20,21)
InChIKeyQPAGJACITXZUCC-UHFFFAOYSA-N
XLogP3.10
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.10
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

4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-propan-2-ylbenzamide
CID 156865451
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 167428507
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanethione
CID 168838686
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-methyl-N-propan-2-ylbenzamide
CID 156865471
4-methoxy-3-(1-methylpyrazol-4-yl)benzaldehyde
CID 82039718
5-chloro-N-(2-methoxyphenyl)-4-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 174053483
[4-[[5-chloro-4-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 167428529
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 156865418
N-(4-chlorophenyl)-4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzamide
CID 156865440
4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 156865465
[4-[[5-chloro-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 168838741
3-[4-[5-chloro-2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 156865481

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde?
The IUPAC name of 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde (CID 167428511) is 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1Nc1ncc(Cl)c(-c2cnn(C)c2)n1.
What is the InChIKey of 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde?
The InChIKey is QPAGJACITXZUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-22-8-11(6-19-22)15-12(17)7-18-16(21-15)20-13-4-3-10(9-23)5-14(13)24-2/h3-9H,1-2H3,(H,18,20,21).
What are the key properties of 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde?
4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde has a molecular weight of 343.77 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde is sourced from PubChem (CID 167428511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).