1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

C14H23N5O — CID 71696040

IUPAC1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
SMILESCCCCNc1nc(N)nc2c1CN(C(=O)CC)CC2
InChIInChI=1S/C14H23N5O/c1-3-5-7-16-13-10-9-19(12(20)4-2)8-6-11(10)17-14(15)18-13/h3-9H2,1-2H3,(H3,15,16,17,18)
InChIKeyVRUMYAVSTQPJMA-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.57
Rot. Bonds5

About 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (PubChem CID 71696040) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
PubChem CID71696040
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
SMILESCCCCNc1nc(N)nc2c1CN(C(=O)CC)CC2
InChIInChI=1S/C14H23N5O/c1-3-5-7-16-13-10-9-19(12(20)4-2)8-6-11(10)17-14(15)18-13/h3-9H2,1-2H3,(H3,15,16,17,18)
InChIKeyVRUMYAVSTQPJMA-UHFFFAOYSA-N
XLogP1.57
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The IUPAC name of 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (CID 71696040) is 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The canonical SMILES for 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is CCCCNc1nc(N)nc2c1CN(C(=O)CC)CC2.
What is the InChIKey of 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The InChIKey is VRUMYAVSTQPJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-3-5-7-16-13-10-9-19(12(20)4-2)8-6-11(10)17-14(15)18-13/h3-9H2,1-2H3,(H3,15,16,17,18).
What are the key properties of 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one has a molecular weight of 277.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 71696040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).