2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine

C14H16ClFN4O — CID 87138194

IUPAC2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine
SMILESCOC1C=CC(Nc2nc(Cl)ncc2F)=CC1=CN(C)C
InChIInChI=1S/C14H16ClFN4O/c1-20(2)8-9-6-10(4-5-12(9)21-3)18-13-11(16)7-17-14(15)19-13/h4-8,12H,1-3H3,(H,17,18,19)
InChIKeyVAEZCWCYXAUSAA-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.60
Rot. Bonds4

About 2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine

2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine (PubChem CID 87138194) has the molecular formula C14H16ClFN4O and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine
PubChem CID87138194
Molecular FormulaC14H16ClFN4O
Molecular Weight310.76 g/mol
Exact Mass310.10
IUPAC Name2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine
SMILESCOC1C=CC(Nc2nc(Cl)ncc2F)=CC1=CN(C)C
InChIInChI=1S/C14H16ClFN4O/c1-20(2)8-9-6-10(4-5-12(9)21-3)18-13-11(16)7-17-14(15)19-13/h4-8,12H,1-3H3,(H,17,18,19)
InChIKeyVAEZCWCYXAUSAA-UHFFFAOYSA-N
XLogP2.60
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine (CID 87138194) is 2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine is COC1C=CC(Nc2nc(Cl)ncc2F)=CC1=CN(C)C.
What is the InChIKey of 2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is VAEZCWCYXAUSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O/c1-20(2)8-9-6-10(4-5-12(9)21-3)18-13-11(16)7-17-14(15)19-13/h4-8,12H,1-3H3,(H,17,18,19).
What are the key properties of 2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine?
2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 310.76 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(dimethylaminomethylidene)-4-methoxycyclohexa-1,5-dien-1-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 87138194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).