cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone

C17H25N5O — CID 56901104

IUPACcyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2ncnc3c2CCNCC3)CC1
InChIInChI=1S/C17H25N5O/c23-17(13-2-3-13)22-9-1-8-21(10-11-22)16-14-4-6-18-7-5-15(14)19-12-20-16/h12-13,18H,1-11H2
InChIKeyAXABQCRMELPFPY-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.61
Rot. Bonds2

About cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 56901104) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID56901104
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Namecyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2ncnc3c2CCNCC3)CC1
InChIInChI=1S/C17H25N5O/c23-17(13-2-3-13)22-9-1-8-21(10-11-22)16-14-4-6-18-7-5-15(14)19-12-20-16/h12-13,18H,1-11H2
InChIKeyAXABQCRMELPFPY-UHFFFAOYSA-N
XLogP0.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone (CID 56901104) is cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone is O=C(C1CC1)N1CCCN(c2ncnc3c2CCNCC3)CC1.
What is the InChIKey of cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is AXABQCRMELPFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c23-17(13-2-3-13)22-9-1-8-21(10-11-22)16-14-4-6-18-7-5-15(14)19-12-20-16/h12-13,18H,1-11H2.
What are the key properties of cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 315.42 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56901104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).