4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride

C20H29Cl2N5O — CID 154886070

IUPAC4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride
SMILESCOc1ccccc1C1CCN(c2nc(N)nc3c2CCNCC3)CC1.Cl.Cl
InChIInChI=1S/C20H27N5O.2ClH/c1-26-18-5-3-2-4-15(18)14-8-12-25(13-9-14)19-16-6-10-22-11-7-17(16)23-20(21)24-19;;/h2-5,14,22H,6-13H2,1H3,(H2,21,23,24);2*1H
InChIKeyITBYKYFHCNHCOA-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.98
Rot. Bonds3

About 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride

4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride (PubChem CID 154886070) has the molecular formula C20H29Cl2N5O and a molecular weight of 426.39 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride
PubChem CID154886070
Molecular FormulaC20H29Cl2N5O
Molecular Weight426.39 g/mol
Exact Mass425.17
IUPAC Name4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride
SMILESCOc1ccccc1C1CCN(c2nc(N)nc3c2CCNCC3)CC1.Cl.Cl
InChIInChI=1S/C20H27N5O.2ClH/c1-26-18-5-3-2-4-15(18)14-8-12-25(13-9-14)19-16-6-10-22-11-7-17(16)23-20(21)24-19;;/h2-5,14,22H,6-13H2,1H3,(H2,21,23,24);2*1H
InChIKeyITBYKYFHCNHCOA-UHFFFAOYSA-N
XLogP2.98
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride with MolForge

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Related Compounds

4-(2-methoxyphenyl)piperidine
CID 544738
4-N-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 117102472
3-fluoro-2-[4-(2-methoxyphenyl)piperidin-1-yl]pyridine
CID 171914914
4-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
CID 56901571
1-hydroxy-4-(2-methoxyphenyl)piperidine
CID 154170969
4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 56873372
[2-[4-(2-methoxyphenyl)piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 134700249
2-(2-cyclopropylethynyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-amine
CID 118610376
1-cyclopropyl-2-methoxybenzene;ethane
CID 144769798
2-cyclopentyl-4-(4-methoxypiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56912677
4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 117101984
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane
CID 144986111

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride?
The IUPAC name of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride (CID 154886070) is 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride?
The canonical SMILES for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride is COc1ccccc1C1CCN(c2nc(N)nc3c2CCNCC3)CC1.Cl.Cl.
What is the InChIKey of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride?
The InChIKey is ITBYKYFHCNHCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.2ClH/c1-26-18-5-3-2-4-15(18)14-8-12-25(13-9-14)19-16-6-10-22-11-7-17(16)23-20(21)24-19;;/h2-5,14,22H,6-13H2,1H3,(H2,21,23,24);2*1H.
What are the key properties of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride?
4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride has a molecular weight of 426.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine;dihydrochloride is sourced from PubChem (CID 154886070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).