N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H23N5O2S — CID 95877228

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESO=S1(=O)CC[C@H](CNc2nc(-c3ccncc3)nc3c2CCNCC3)C1
InChIInChI=1S/C18H23N5O2S/c24-26(25)10-5-13(12-26)11-21-18-15-3-8-20-9-4-16(15)22-17(23-18)14-1-6-19-7-2-14/h1-2,6-7,13,20H,3-5,8-12H2,(H,21,22,23)/t13-/m1/s1
InChIKeyVQUBKTOJUQHVRL-CYBMUJFWSA-N
MW373.48 g/mol
LogP1.07
Rot. Bonds4

About N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 95877228) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID95877228
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESO=S1(=O)CC[C@H](CNc2nc(-c3ccncc3)nc3c2CCNCC3)C1
InChIInChI=1S/C18H23N5O2S/c24-26(25)10-5-13(12-26)11-21-18-15-3-8-20-9-4-16(15)22-17(23-18)14-1-6-19-7-2-14/h1-2,6-7,13,20H,3-5,8-12H2,(H,21,22,23)/t13-/m1/s1
InChIKeyVQUBKTOJUQHVRL-CYBMUJFWSA-N
XLogP1.07
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 95877228) is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is O=S1(=O)CC[C@H](CNc2nc(-c3ccncc3)nc3c2CCNCC3)C1.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is VQUBKTOJUQHVRL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N5O2S/c24-26(25)10-5-13(12-26)11-21-18-15-3-8-20-9-4-16(15)22-17(23-18)14-1-6-19-7-2-14/h1-2,6-7,13,20H,3-5,8-12H2,(H,21,22,23)/t13-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 373.48 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95877228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).