2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine

C18H24N4 — CID 124735904

IUPAC2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine
SMILESCC1(C)CCc2ccccc2[C@H](NCc2nccc(N)n2)C1
InChIInChI=1S/C18H24N4/c1-18(2)9-7-13-5-3-4-6-14(13)15(11-18)21-12-17-20-10-8-16(19)22-17/h3-6,8,10,15,21H,7,9,11-12H2,1-2H3,(H2,19,20,22)/t15-/m1/s1
InChIKeyOFXMFVYIQNZRIE-OAHLLOKOSA-N
MW296.42 g/mol
LogP3.25
Rot. Bonds3

About 2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine

2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine (PubChem CID 124735904) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine
PubChem CID124735904
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine
SMILESCC1(C)CCc2ccccc2[C@H](NCc2nccc(N)n2)C1
InChIInChI=1S/C18H24N4/c1-18(2)9-7-13-5-3-4-6-14(13)15(11-18)21-12-17-20-10-8-16(19)22-17/h3-6,8,10,15,21H,7,9,11-12H2,1-2H3,(H2,19,20,22)/t15-/m1/s1
InChIKeyOFXMFVYIQNZRIE-OAHLLOKOSA-N
XLogP3.25
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine?
The IUPAC name of 2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine (CID 124735904) is 2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine is CC1(C)CCc2ccccc2[C@H](NCc2nccc(N)n2)C1.
What is the InChIKey of 2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine?
The InChIKey is OFXMFVYIQNZRIE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N4/c1-18(2)9-7-13-5-3-4-6-14(13)15(11-18)21-12-17-20-10-8-16(19)22-17/h3-6,8,10,15,21H,7,9,11-12H2,1-2H3,(H2,19,20,22)/t15-/m1/s1.
What are the key properties of 2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine?
2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine has a molecular weight of 296.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine is sourced from PubChem (CID 124735904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).