[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone

C18H29N5O2 — CID 146113579

IUPAC[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOCC(C)(C)C2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C18H29N5O2/c1-12-13(2)20-15(21-16(12)22-6-5-14(19)9-22)17(24)23-7-8-25-11-18(3,4)10-23/h14H,5-11,19H2,1-4H3/t14-/m1/s1
InChIKeyRHDGETXAVGVHSN-CQSZACIVSA-N
MW347.46 g/mol
LogP1.13
Rot. Bonds2

About [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone

[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone (PubChem CID 146113579) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone
PubChem CID146113579
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOCC(C)(C)C2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C18H29N5O2/c1-12-13(2)20-15(21-16(12)22-6-5-14(19)9-22)17(24)23-7-8-25-11-18(3,4)10-23/h14H,5-11,19H2,1-4H3/t14-/m1/s1
InChIKeyRHDGETXAVGVHSN-CQSZACIVSA-N
XLogP1.13
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone (CID 146113579) is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone is Cc1nc(C(=O)N2CCOCC(C)(C)C2)nc(N2CC[C@@H](N)C2)c1C.
What is the InChIKey of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is RHDGETXAVGVHSN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-12-13(2)20-15(21-16(12)22-6-5-14(19)9-22)17(24)23-7-8-25-11-18(3,4)10-23/h14H,5-11,19H2,1-4H3/t14-/m1/s1.
What are the key properties of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone?
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 347.46 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(6,6-dimethyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 146113579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).