N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine

C12H20N4O2 — CID 113357061

IUPACN-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine
SMILESCO[C@H]1CNCC1Nc1nccc(OC(C)C)n1
InChIInChI=1S/C12H20N4O2/c1-8(2)18-11-4-5-14-12(16-11)15-9-6-13-7-10(9)17-3/h4-5,8-10,13H,6-7H2,1-3H3,(H,14,15,16)/t9?,10-/m0/s1
InChIKeyBHHFZMMEDZWQCP-AXDSSHIGSA-N
MW252.32 g/mol
LogP0.66
Rot. Bonds5

About N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine

N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine (PubChem CID 113357061) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine
PubChem CID113357061
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC NameN-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine
SMILESCO[C@H]1CNCC1Nc1nccc(OC(C)C)n1
InChIInChI=1S/C12H20N4O2/c1-8(2)18-11-4-5-14-12(16-11)15-9-6-13-7-10(9)17-3/h4-5,8-10,13H,6-7H2,1-3H3,(H,14,15,16)/t9?,10-/m0/s1
InChIKeyBHHFZMMEDZWQCP-AXDSSHIGSA-N
XLogP0.66
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine?
The IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine (CID 113357061) is N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine.
What is the SMILES notation for N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine?
The canonical SMILES for N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine is CO[C@H]1CNCC1Nc1nccc(OC(C)C)n1.
What is the InChIKey of N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine?
The InChIKey is BHHFZMMEDZWQCP-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8(2)18-11-4-5-14-12(16-11)15-9-6-13-7-10(9)17-3/h4-5,8-10,13H,6-7H2,1-3H3,(H,14,15,16)/t9?,10-/m0/s1.
What are the key properties of N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine?
N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine has a molecular weight of 252.32 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methoxypyrrolidin-3-yl]-4-propan-2-yloxypyrimidin-2-amine is sourced from PubChem (CID 113357061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).