2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C12H19N3O2 — CID 136627226

IUPAC2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCC(C)NCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C12H19N3O2/c1-3-8(2)13-6-11-14-10-4-5-17-7-9(10)12(16)15-11/h8,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyKIHYCMNNVZUEAZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.73
Rot. Bonds4

About 2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627226) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627226
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCCC(C)NCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C12H19N3O2/c1-3-8(2)13-6-11-14-10-4-5-17-7-9(10)12(16)15-11/h8,13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyKIHYCMNNVZUEAZ-UHFFFAOYSA-N
XLogP0.73
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627226) is 2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CCC(C)NCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is KIHYCMNNVZUEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-8(2)13-6-11-14-10-4-5-17-7-9(10)12(16)15-11/h8,13H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 237.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).