4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde

C18H21ClN4O3 — CID 86587299

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C=O)cc1Cl
InChIInChI=1S/C18H21ClN4O3/c1-26-16-5-4-12(7-15(16)19)8-20-17-13(10-24)9-21-18(22-17)23-6-2-3-14(23)11-25/h4-5,7,9-10,14,25H,2-3,6,8,11H2,1H3,(H,20,21,22)/t14-/m0/s1
InChIKeyBGWWPPIKYCSEDY-AWEZNQCLSA-N
MW376.84 g/mol
LogP2.52
Rot. Bonds7

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde (PubChem CID 86587299) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde
PubChem CID86587299
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde
SMILESCOc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C=O)cc1Cl
InChIInChI=1S/C18H21ClN4O3/c1-26-16-5-4-12(7-15(16)19)8-20-17-13(10-24)9-21-18(22-17)23-6-2-3-14(23)11-25/h4-5,7,9-10,14,25H,2-3,6,8,11H2,1H3,(H,20,21,22)/t14-/m0/s1
InChIKeyBGWWPPIKYCSEDY-AWEZNQCLSA-N
XLogP2.52
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde (CID 86587299) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde is COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C=O)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde?
The InChIKey is BGWWPPIKYCSEDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-26-16-5-4-12(7-15(16)19)8-20-17-13(10-24)9-21-18(22-17)23-6-2-3-14(23)11-25/h4-5,7,9-10,14,25H,2-3,6,8,11H2,1H3,(H,20,21,22)/t14-/m0/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde has a molecular weight of 376.84 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 86587299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).