3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea

C18H28N8O — CID 70754010

IUPAC3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCc1cnc(N2CCCn3nc(CNC(=O)N(C)C)cc3C2)nc1N(C)C
InChIInChI=1S/C18H28N8O/c1-13-10-19-17(21-16(13)23(2)3)25-7-6-8-26-15(12-25)9-14(22-26)11-20-18(27)24(4)5/h9-10H,6-8,11-12H2,1-5H3,(H,20,27)
InChIKeyWLIWOXXQABSESM-UHFFFAOYSA-N
MW372.48 g/mol
LogP1.23
Rot. Bonds4

About 3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea

3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 70754010) has the molecular formula C18H28N8O and a molecular weight of 372.48 g/mol. Its IUPAC name is 3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
PubChem CID70754010
Molecular FormulaC18H28N8O
Molecular Weight372.48 g/mol
Exact Mass372.24
IUPAC Name3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
SMILESCc1cnc(N2CCCn3nc(CNC(=O)N(C)C)cc3C2)nc1N(C)C
InChIInChI=1S/C18H28N8O/c1-13-10-19-17(21-16(13)23(2)3)25-7-6-8-26-15(12-25)9-14(22-26)11-20-18(27)24(4)5/h9-10H,6-8,11-12H2,1-5H3,(H,20,27)
InChIKeyWLIWOXXQABSESM-UHFFFAOYSA-N
XLogP1.23
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea (CID 70754010) is 3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is Cc1cnc(N2CCCn3nc(CNC(=O)N(C)C)cc3C2)nc1N(C)C.
What is the InChIKey of 3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is WLIWOXXQABSESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O/c1-13-10-19-17(21-16(13)23(2)3)25-7-6-8-26-15(12-25)9-14(22-26)11-20-18(27)24(4)5/h9-10H,6-8,11-12H2,1-5H3,(H,20,27).
What are the key properties of 3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea?
3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 372.48 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 70754010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).