2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one

C16H17N5O — CID 135222114

IUPAC2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1cnc2[nH]c(C3(C)CC(=O)N(C)C(N)=N3)cc2c1
InChIInChI=1S/C16H17N5O/c1-4-5-10-6-11-7-12(19-14(11)18-9-10)16(2)8-13(22)21(3)15(17)20-16/h6-7,9H,8H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyNTUBBXLHRVRCSW-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.33
Rot. Bonds1

About 2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one

2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one (PubChem CID 135222114) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one
PubChem CID135222114
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1cnc2[nH]c(C3(C)CC(=O)N(C)C(N)=N3)cc2c1
InChIInChI=1S/C16H17N5O/c1-4-5-10-6-11-7-12(19-14(11)18-9-10)16(2)8-13(22)21(3)15(17)20-16/h6-7,9H,8H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyNTUBBXLHRVRCSW-UHFFFAOYSA-N
XLogP1.33
TPSA87.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one
CID 135222088
(6S)-2-amino-3,6-dimethyl-6-[4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 23627211
2-amino-6-[3-chloro-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 46863663
2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one
CID 135222007
(6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
CID 140886467
(6S)-2-amino-6-[3-fluoro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 24867104
(6S)-2-amino-6-[3-chloro-4-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 24867106
(6S)-2-amino-6-[2-fluoro-5-[2-oxo-2-(5-prop-1-ynyl-2-pyridinyl)ethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 161162545
(6R)-2-amino-3,6-dimethyl-6-[2-oxo-2-(5-prop-1-ynylthieno[2,3-b]pyridin-3-yl)ethyl]-5H-pyrimidin-4-one
CID 122647804
(6S)-2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)-4-pyridin-3-ylthiophen-2-yl]-5H-pyrimidin-4-one
CID 69087432
(6S)-2-amino-6-(3-fluoro-8-prop-1-ynyldibenzothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 122641630
2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one
CID 135222105

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one (CID 135222114) is 2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one is CC#Cc1cnc2[nH]c(C3(C)CC(=O)N(C)C(N)=N3)cc2c1.
What is the InChIKey of 2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one?
The InChIKey is NTUBBXLHRVRCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-4-5-10-6-11-7-12(19-14(11)18-9-10)16(2)8-13(22)21(3)15(17)20-16/h6-7,9H,8H2,1-3H3,(H2,17,20)(H,18,19).
What are the key properties of 2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one?
2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one has a molecular weight of 295.35 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 135222114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).