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

C14H20F3N5O — CID 71696043

IUPAC1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one
SMILESCCCCNc1nc(N)nc2c1CN(C(=O)CC(F)(F)F)CC2
InChIInChI=1S/C14H20F3N5O/c1-2-3-5-19-12-9-8-22(11(23)7-14(15,16)17)6-4-10(9)20-13(18)21-12/h2-8H2,1H3,(H3,18,19,20,21)
InChIKeyKVPCURUYUCJBRH-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.11
Rot. Bonds5

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

1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 71696043) has the molecular formula C14H20F3N5O and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one
PubChem CID71696043
Molecular FormulaC14H20F3N5O
Molecular Weight331.34 g/mol
Exact Mass331.16
IUPAC Name1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one
SMILESCCCCNc1nc(N)nc2c1CN(C(=O)CC(F)(F)F)CC2
InChIInChI=1S/C14H20F3N5O/c1-2-3-5-19-12-9-8-22(11(23)7-14(15,16)17)6-4-10(9)20-13(18)21-12/h2-8H2,1H3,(H3,18,19,20,21)
InChIKeyKVPCURUYUCJBRH-UHFFFAOYSA-N
XLogP2.11
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.11
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]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one (CID 71696043) is 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one is CCCCNc1nc(N)nc2c1CN(C(=O)CC(F)(F)F)CC2.
What is the InChIKey of 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is KVPCURUYUCJBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O/c1-2-3-5-19-12-9-8-22(11(23)7-14(15,16)17)6-4-10(9)20-13(18)21-12/h2-8H2,1H3,(H3,18,19,20,21).
What are the key properties of 1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one?
1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 331.34 g/mol, XLogP of 2.11, 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]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 71696043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).