N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C16H27N5O2 — CID 122643135

IUPACN-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)N1CC2N=C(NC3CCOCC3)NC=C2C1(C)C
InChIInChI=1S/C16H27N5O2/c1-4-17-15(22)21-10-13-12(16(21,2)3)9-18-14(20-13)19-11-5-7-23-8-6-11/h9,11,13H,4-8,10H2,1-3H3,(H,17,22)(H2,18,19,20)
InChIKeyIOZCYFAHHVHSSK-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.79
Rot. Bonds2

About N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643135) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643135
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC NameN-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)N1CC2N=C(NC3CCOCC3)NC=C2C1(C)C
InChIInChI=1S/C16H27N5O2/c1-4-17-15(22)21-10-13-12(16(21,2)3)9-18-14(20-13)19-11-5-7-23-8-6-11/h9,11,13H,4-8,10H2,1-3H3,(H,17,22)(H2,18,19,20)
InChIKeyIOZCYFAHHVHSSK-UHFFFAOYSA-N
XLogP0.79
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643135) is N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CCNC(=O)N1CC2N=C(NC3CCOCC3)NC=C2C1(C)C.
What is the InChIKey of N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is IOZCYFAHHVHSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-4-17-15(22)21-10-13-12(16(21,2)3)9-18-14(20-13)19-11-5-7-23-8-6-11/h9,11,13H,4-8,10H2,1-3H3,(H,17,22)(H2,18,19,20).
What are the key properties of N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).