N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

C16H29Cl2N5O — CID 154894671

IUPACN-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCN(C)C1(CNc2ncnc3c2CCNCC3)CCOCC1.Cl.Cl
InChIInChI=1S/C16H27N5O.2ClH/c1-21(2)16(5-9-22-10-6-16)11-18-15-13-3-7-17-8-4-14(13)19-12-20-15;;/h12,17H,3-11H2,1-2H3,(H,18,19,20);2*1H
InChIKeyWQUZFVDXVUNBKS-UHFFFAOYSA-N
MW378.35 g/mol
LogP1.53
Rot. Bonds4

About N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride

N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (PubChem CID 154894671) has the molecular formula C16H29Cl2N5O and a molecular weight of 378.35 g/mol. Its IUPAC name is N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
PubChem CID154894671
Molecular FormulaC16H29Cl2N5O
Molecular Weight378.35 g/mol
Exact Mass377.17
IUPAC NameN-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
SMILESCN(C)C1(CNc2ncnc3c2CCNCC3)CCOCC1.Cl.Cl
InChIInChI=1S/C16H27N5O.2ClH/c1-21(2)16(5-9-22-10-6-16)11-18-15-13-3-7-17-8-4-14(13)19-12-20-15;;/h12,17H,3-11H2,1-2H3,(H,18,19,20);2*1H
InChIKeyWQUZFVDXVUNBKS-UHFFFAOYSA-N
XLogP1.53
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The IUPAC name of N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride (CID 154894671) is N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride.
What is the SMILES notation for N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The canonical SMILES for N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is CN(C)C1(CNc2ncnc3c2CCNCC3)CCOCC1.Cl.Cl.
What is the InChIKey of N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
The InChIKey is WQUZFVDXVUNBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.2ClH/c1-21(2)16(5-9-22-10-6-16)11-18-15-13-3-7-17-8-4-14(13)19-12-20-15;;/h12,17H,3-11H2,1-2H3,(H,18,19,20);2*1H.
What are the key properties of N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride?
N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride has a molecular weight of 378.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)oxan-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride is sourced from PubChem (CID 154894671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).