6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one

C17H18ClN3O2 — CID 108777423

IUPAC6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one
SMILESCCc1nc(Cl)cc(Nc2ccc3c(c2)C(=O)CC(C)(C)O3)n1
InChIInChI=1S/C17H18ClN3O2/c1-4-15-20-14(18)8-16(21-15)19-10-5-6-13-11(7-10)12(22)9-17(2,3)23-13/h5-8H,4,9H2,1-3H3,(H,19,20,21)
InChIKeySTVQWKMHWVVRQO-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.18
Rot. Bonds3

About 6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one

6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one (PubChem CID 108777423) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one
PubChem CID108777423
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one
SMILESCCc1nc(Cl)cc(Nc2ccc3c(c2)C(=O)CC(C)(C)O3)n1
InChIInChI=1S/C17H18ClN3O2/c1-4-15-20-14(18)8-16(21-15)19-10-5-6-13-11(7-10)12(22)9-17(2,3)23-13/h5-8H,4,9H2,1-3H3,(H,19,20,21)
InChIKeySTVQWKMHWVVRQO-UHFFFAOYSA-N
XLogP4.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one (CID 108777423) is 6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one is CCc1nc(Cl)cc(Nc2ccc3c(c2)C(=O)CC(C)(C)O3)n1.
What is the InChIKey of 6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is STVQWKMHWVVRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-4-15-20-14(18)8-16(21-15)19-10-5-6-13-11(7-10)12(22)9-17(2,3)23-13/h5-8H,4,9H2,1-3H3,(H,19,20,21).
What are the key properties of 6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one?
6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 331.80 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-2-ethylpyrimidin-4-yl)amino]-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 108777423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).