4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one

C13H21N3O3 — CID 136706912

IUPAC4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCOC1CN(c2cc(=O)[nH]c(C(C)C)n2)CC1OC
InChIInChI=1S/C13H21N3O3/c1-8(2)13-14-11(5-12(17)15-13)16-6-9(18-3)10(7-16)19-4/h5,8-10H,6-7H2,1-4H3,(H,14,15,17)
InChIKeyFXTAMKYQVXCORY-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.74
Rot. Bonds4

About 4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one

4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136706912) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136706912
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCOC1CN(c2cc(=O)[nH]c(C(C)C)n2)CC1OC
InChIInChI=1S/C13H21N3O3/c1-8(2)13-14-11(5-12(17)15-13)16-6-9(18-3)10(7-16)19-4/h5,8-10H,6-7H2,1-4H3,(H,14,15,17)
InChIKeyFXTAMKYQVXCORY-UHFFFAOYSA-N
XLogP0.74
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)-1H-pyrimidin-6-one
CID 103241434
2-propan-2-yl-4-pyrrolidin-3-yloxy-1H-pyrimidin-6-one
CID 114586319
4-(3-methoxypyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136706901
2-cyclopropyl-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706903
2-ethyl-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706906
4-(3-methoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136706907
2-cyclopropyl-4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706909
4-(3,4-dimethoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136706911
2-cyclopropyl-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136713905
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one
CID 136713906
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136713907
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136713909

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136706912) is 4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one is COC1CN(c2cc(=O)[nH]c(C(C)C)n2)CC1OC.
What is the InChIKey of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is FXTAMKYQVXCORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(2)13-14-11(5-12(17)15-13)16-6-9(18-3)10(7-16)19-4/h5,8-10H,6-7H2,1-4H3,(H,14,15,17).
What are the key properties of 4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 267.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxypyrrolidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136706912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).