1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

C18H25N5O2 — CID 78211401

IUPAC1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCN1C(=O)C2C(NC3N(c4ccccc4)CCCN23)N(C)C1=O
InChIInChI=1S/C18H25N5O2/c1-3-10-23-16(24)14-15(20(2)18(23)25)19-17-21(11-7-12-22(14)17)13-8-5-4-6-9-13/h4-6,8-9,14-15,17,19H,3,7,10-12H2,1-2H3
InChIKeyYQVHCXLPJOMZNT-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.08
Rot. Bonds3

About 1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 78211401) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID78211401
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCCN1C(=O)C2C(NC3N(c4ccccc4)CCCN23)N(C)C1=O
InChIInChI=1S/C18H25N5O2/c1-3-10-23-16(24)14-15(20(2)18(23)25)19-17-21(11-7-12-22(14)17)13-8-5-4-6-9-13/h4-6,8-9,14-15,17,19H,3,7,10-12H2,1-2H3
InChIKeyYQVHCXLPJOMZNT-UHFFFAOYSA-N
XLogP1.08
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78453420
1-methyl-9-(4-methylphenyl)-3-nonyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78348491
9-(3-chloro-4-methoxyphenyl)-1-methyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78415661
1-methyl-9-(3-methylphenyl)-3-(3-phenylpropyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78356980
3-benzyl-9-(3,5-dimethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78335244
2-[9-(4-bromophenyl)-1-methyl-2,4-dioxo-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidin-3-yl]acetic acid
CID 74707060
3-(2-ethoxyethyl)-9-(4-ethylphenyl)-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78332030
9-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-1-methyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78369525
9-(4-ethylphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78379225
3-[(2-chlorophenyl)methyl]-1-methyl-9-(4-phenoxyphenyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78346811
9-(4-chlorophenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 73283436
1-methyl-3,9-bis(2-phenylethyl)-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 78203108

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione (CID 78211401) is 1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is CCCN1C(=O)C2C(NC3N(c4ccccc4)CCCN23)N(C)C1=O.
What is the InChIKey of 1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is YQVHCXLPJOMZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-10-23-16(24)14-15(20(2)18(23)25)19-17-21(11-7-12-22(14)17)13-8-5-4-6-9-13/h4-6,8-9,14-15,17,19H,3,7,10-12H2,1-2H3.
What are the key properties of 1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione?
1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 343.43 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-phenyl-3-propyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 78211401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).