N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C14H22N4O2S — CID 50948693

IUPACN-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NC3CCS(=O)(=O)C3)n1)CCN(C)CC2
InChIInChI=1S/C14H22N4O2S/c1-10-15-13-4-7-18(2)6-3-12(13)14(16-10)17-11-5-8-21(19,20)9-11/h11H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyPUFGGXHFVWPQLC-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.41
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 50948693) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID50948693
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1nc2c(c(NC3CCS(=O)(=O)C3)n1)CCN(C)CC2
InChIInChI=1S/C14H22N4O2S/c1-10-15-13-4-7-18(2)6-3-12(13)14(16-10)17-11-5-8-21(19,20)9-11/h11H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyPUFGGXHFVWPQLC-UHFFFAOYSA-N
XLogP0.41
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80786199
N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 50955778
1-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-hydroxy-2-methylpropan-1-one
CID 97404658
4-N-(1,1-dioxothiolan-3-yl)-2-methyl-1H-imidazole-4,5-diamine
CID 82235461
N,2,7-trimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 83862578
4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
CID 91961803
2-methyl-N-pyrrolidin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 83836753
4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80981415
cyclopentyl-[3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]pyrrolidin-1-yl]methanone
CID 133472550
(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)methanamine
CID 83862863
N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 62697401
4-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidin-2-amine
CID 112921828

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 50948693) is N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1nc2c(c(NC3CCS(=O)(=O)C3)n1)CCN(C)CC2.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is PUFGGXHFVWPQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-10-15-13-4-7-18(2)6-3-12(13)14(16-10)17-11-5-8-21(19,20)9-11/h11H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 310.42 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 50948693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).