3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one

C17H20N4O — CID 134446938

IUPAC3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCNCc1ccc(-n2cc3cc(C(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/C17H20N4O/c1-11(2)15-8-13-10-21(17(22)20-16(13)19-15)14-6-4-12(5-7-14)9-18-3/h4-8,10-11,18H,9H2,1-3H3,(H,19,20,22)
InChIKeyCDCGDMHNXJXCCI-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.56
Rot. Bonds4

About 3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 134446938) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID134446938
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCNCc1ccc(-n2cc3cc(C(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/C17H20N4O/c1-11(2)15-8-13-10-21(17(22)20-16(13)19-15)14-6-4-12(5-7-14)9-18-3/h4-8,10-11,18H,9H2,1-3H3,(H,19,20,22)
InChIKeyCDCGDMHNXJXCCI-UHFFFAOYSA-N
XLogP2.56
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 134446938) is 3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one is CNCc1ccc(-n2cc3cc(C(C)C)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is CDCGDMHNXJXCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-11(2)15-8-13-10-21(17(22)20-16(13)19-15)14-6-4-12(5-7-14)9-18-3/h4-8,10-11,18H,9H2,1-3H3,(H,19,20,22).
What are the key properties of 3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 296.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 134446938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).