3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine

C17H28N4 — CID 163418877

IUPAC3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine
SMILESC/C=C\C(=C/C)[C@H]1CCCN(CN2C=NC(N)=C(C)C2)C1
InChIInChI=1S/C17H28N4/c1-4-7-15(5-2)16-8-6-9-20(11-16)13-21-10-14(3)17(18)19-12-21/h4-5,7,12,16H,6,8-11,13,18H2,1-3H3/b7-4-,15-5+/t16-/m0/s1
InChIKeyAGTFLVSRXLGAPW-FIYXNWLASA-N
MW288.44 g/mol
LogP2.71
Rot. Bonds4

About 3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine

3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine (PubChem CID 163418877) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine.

Molecular Properties

Compound Name3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine
PubChem CID163418877
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine
SMILESC/C=C\C(=C/C)[C@H]1CCCN(CN2C=NC(N)=C(C)C2)C1
InChIInChI=1S/C17H28N4/c1-4-7-15(5-2)16-8-6-9-20(11-16)13-21-10-14(3)17(18)19-12-21/h4-5,7,12,16H,6,8-11,13,18H2,1-3H3/b7-4-,15-5+/t16-/m0/s1
InChIKeyAGTFLVSRXLGAPW-FIYXNWLASA-N
XLogP2.71
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidine-1-carboximidamide
CID 97784530
N'-[N'-[4-(2-aminoethyl)-6-methylcyclohexa-1,3-dien-1-yl]carbamimidoyl]-4-methylpiperidine-1-carboximidamide
CID 165095228
N'-(cyclohex-3-en-1-ylmethyl)piperidine-1-carboximidamide
CID 75493993
3-methyl-N'-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]piperidine-1-carboximidamide
CID 120190278
N'-(cyclohexen-1-ylmethyl)-3-methylpiperidine-1-carboximidamide
CID 122096896
4-[[[(Z)-3-(2,5-dimethylcyclohexa-1,3-dien-1-yl)pent-3-enyl]-ethylamino]methyl]-N'-[(E)-2-methyl-3-methylidenenon-1-enyl]piperidine-1-carboximidamide
CID 143172566

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine?
The IUPAC name of 3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine (CID 163418877) is 3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine.
What is the SMILES notation for 3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine?
The canonical SMILES for 3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine is C/C=C\C(=C/C)[C@H]1CCCN(CN2C=NC(N)=C(C)C2)C1.
What is the InChIKey of 3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine?
The InChIKey is AGTFLVSRXLGAPW-FIYXNWLASA-N. The full InChI is InChI=1S/C17H28N4/c1-4-7-15(5-2)16-8-6-9-20(11-16)13-21-10-14(3)17(18)19-12-21/h4-5,7,12,16H,6,8-11,13,18H2,1-3H3/b7-4-,15-5+/t16-/m0/s1.
What are the key properties of 3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine?
3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine has a molecular weight of 288.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-[(2E,4Z)-hexa-2,4-dien-3-yl]piperidin-1-yl]methyl]-5-methyl-4H-pyrimidin-6-amine is sourced from PubChem (CID 163418877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).