(4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine

C13H19N3 — CID 142229919

IUPAC(4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine
SMILESCC1=NC2CC/C=C\C/C=C\2C(N(C)C)=N1
InChIInChI=1S/C13H19N3/c1-10-14-12-9-7-5-4-6-8-11(12)13(15-10)16(2)3/h4-5,8,12H,6-7,9H2,1-3H3/b5-4-,11-8+
InChIKeyWAKRFDLHQAKLLE-LGXSBLIVSA-N
MW217.32 g/mol
LogP2.41
Rot. Bonds

About (4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine

(4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine (PubChem CID 142229919) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is (4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name(4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine
PubChem CID142229919
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name(4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine
SMILESCC1=NC2CC/C=C\C/C=C\2C(N(C)C)=N1
InChIInChI=1S/C13H19N3/c1-10-14-12-9-7-5-4-6-8-11(12)13(15-10)16(2)3/h4-5,8,12H,6-7,9H2,1-3H3/b5-4-,11-8+
InChIKeyWAKRFDLHQAKLLE-LGXSBLIVSA-N
XLogP2.41
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N,N,2,4-tetramethyl-2,3-dihydropyridin-6-amine
CID 67991657
(2S)-N,N,2,5-tetramethyl-2,3-dihydropyridin-6-amine
CID 67991658
5-But-3-enyl-2-(cyclohexen-1-yl)-1,4-dimethyl-4,5-dihydroimidazole
CID 89192507
N,N,2-trimethyl-6,8a-dihydroquinazolin-4-amine
CID 91462281
ethane;N,N,2-trimethyl-8,8a-dihydroquinazolin-4-amine
CID 142228891
N,N,2-trimethyl-8,8a-dihydroquinazolin-4-amine
CID 142228892
(5E)-N,N,2,4-tetramethyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-amine
CID 142229076
(5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine
CID 142229546
N,N,2-trimethyl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine
CID 142230302
2-(2-Methylprop-2-enyl)-6-piperidin-1-yl-2,3-dihydropyridine
CID 143976494
N'-cyclohexyl-N,N-dimethylpent-2-enimidamide
CID 150517578
N-cyclohex-2-en-1-yl-N,N'-dimethylethanimidamide
CID 163717043

Frequently Asked Questions

What is the IUPAC name of (4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine?
The IUPAC name of (4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine (CID 142229919) is (4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine.
What is the SMILES notation for (4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine?
The canonical SMILES for (4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine is CC1=NC2CC/C=C\C/C=C\2C(N(C)C)=N1.
What is the InChIKey of (4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine?
The InChIKey is WAKRFDLHQAKLLE-LGXSBLIVSA-N. The full InChI is InChI=1S/C13H19N3/c1-10-14-12-9-7-5-4-6-8-11(12)13(15-10)16(2)3/h4-5,8,12H,6-7,9H2,1-3H3/b5-4-,11-8+.
What are the key properties of (4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine?
(4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine has a molecular weight of 217.32 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE,7Z)-N,N,2-trimethyl-6,9,10,10a-tetrahydrocycloocta[d]pyrimidin-4-amine is sourced from PubChem (CID 142229919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).