N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine

C16H24N4 — CID 170628050

IUPACN,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine
SMILESC[C@H]1CCCCN(c2ccnc(C#CCN(C)C)n2)C1
InChIInChI=1S/C16H24N4/c1-14-7-4-5-12-20(13-14)16-9-10-17-15(18-16)8-6-11-19(2)3/h9-10,14H,4-5,7,11-13H2,1-3H3/t14-/m0/s1
InChIKeyAFFNBOFKOGCUNE-AWEZNQCLSA-N
MW272.40 g/mol
LogP2.02
Rot. Bonds2

About N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine

N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine (PubChem CID 170628050) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine
PubChem CID170628050
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine
SMILESC[C@H]1CCCCN(c2ccnc(C#CCN(C)C)n2)C1
InChIInChI=1S/C16H24N4/c1-14-7-4-5-12-20(13-14)16-9-10-17-15(18-16)8-6-11-19(2)3/h9-10,14H,4-5,7,11-13H2,1-3H3/t14-/m0/s1
InChIKeyAFFNBOFKOGCUNE-AWEZNQCLSA-N
XLogP2.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylpiperidin-1-yl)-4-(3-methylpiperidin-1-yl)pyrimidine
CID 112900933
2-(3-methylpiperidin-1-yl)-4-(4-methylpiperidin-1-yl)pyrimidine
CID 112885128
N-tert-butyl-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112899803
2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol
CID 170627976
2-(6-amino-5-methylpyridazin-3-yl)phenol;ethane;(3R)-1-[2-[3-(3-methylpyrrolidin-1-yl)prop-1-ynyl]pyrimidin-4-yl]azepan-3-amine
CID 170628486
4-piperidin-1-ylpyrimidine-2-carbonitrile
CID 130587546
4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112883991
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-cyclohexyl-N'-methylethane-1,2-diamine
CID 90747007
4-(4-benzylpiperidin-1-yl)-2-(3-methylpiperidin-1-yl)pyrimidine
CID 112900751
1-[4-[2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888860
4-(azetidin-1-yl)pyrimidine-2-carbonitrile
CID 126984085
N-[2-(2-fluorophenyl)ethyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112894597

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine (CID 170628050) is N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine is C[C@H]1CCCCN(c2ccnc(C#CCN(C)C)n2)C1.
What is the InChIKey of N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine?
The InChIKey is AFFNBOFKOGCUNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N4/c1-14-7-4-5-12-20(13-14)16-9-10-17-15(18-16)8-6-11-19(2)3/h9-10,14H,4-5,7,11-13H2,1-3H3/t14-/m0/s1.
What are the key properties of N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine?
N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine has a molecular weight of 272.40 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[(3S)-3-methylazepan-1-yl]pyrimidin-2-yl]prop-2-yn-1-amine is sourced from PubChem (CID 170628050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).