2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione

C20H25N5O2 — CID 135260424

IUPAC2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione
SMILESCCCCNc1nc(N)nc(C)c1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H25N5O2/c1-3-4-11-22-17-14(13(2)23-20(21)24-17)10-7-12-25-18(26)15-8-5-6-9-16(15)19(25)27/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H3,21,22,23,24)
InChIKeyVMDBQXAIUGAYHI-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.81
Rot. Bonds8

About 2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione

2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione (PubChem CID 135260424) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione
PubChem CID135260424
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione
SMILESCCCCNc1nc(N)nc(C)c1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H25N5O2/c1-3-4-11-22-17-14(13(2)23-20(21)24-17)10-7-12-25-18(26)15-8-5-6-9-16(15)19(25)27/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H3,21,22,23,24)
InChIKeyVMDBQXAIUGAYHI-UHFFFAOYSA-N
XLogP2.81
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4,6-Dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide
CID 657790
N-(4-{[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}phenyl)-2-phenylacetamide
CID 18566671
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 23027679
N-((cis)-4-(4-(dimethylamino)-5,6-dimethylpyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 23027806
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-4-fluorobenzamide
CID 23027830
4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117612
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25121856
N-(((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)methyl)-3,4-difluorobenzamide
CID 45484984
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3-methylbenzamide
CID 45485077
1-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)-3-pyrimidin-4-ylurea
CID 46908048
3-[[4-(7-ethyl-8-oxo-9H-purin-6-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 57404049
2-(4-acetylpiperazin-1-yl)-4-(benzhydrylamino)-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431796

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione (CID 135260424) is 2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione is CCCCNc1nc(N)nc(C)c1CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione?
The InChIKey is VMDBQXAIUGAYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-3-4-11-22-17-14(13(2)23-20(21)24-17)10-7-12-25-18(26)15-8-5-6-9-16(15)19(25)27/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H3,21,22,23,24).
What are the key properties of 2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione?
2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione has a molecular weight of 367.45 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 135260424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).