(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

C14H21N5O — CID 97459396

IUPAC(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCC(C)NC(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1
InChIInChI=1S/C14H21N5O/c1-10(2)17-14(20)19-9-5-11-12(19)4-8-18(11)13-15-6-3-7-16-13/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,17,20)/t11-,12+/m0/s1
InChIKeyHNAPIEBXGRCKRL-NWDGAFQWSA-N
MW275.36 g/mol
LogP1.25
Rot. Bonds2

About (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide

(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (PubChem CID 97459396) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
PubChem CID97459396
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
SMILESCC(C)NC(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1
InChIInChI=1S/C14H21N5O/c1-10(2)17-14(20)19-9-5-11-12(19)4-8-18(11)13-15-6-3-7-16-13/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,17,20)/t11-,12+/m0/s1
InChIKeyHNAPIEBXGRCKRL-NWDGAFQWSA-N
XLogP1.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The IUPAC name of (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide (CID 97459396) is (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is CC(C)NC(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1.
What is the InChIKey of (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
The InChIKey is HNAPIEBXGRCKRL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N5O/c1-10(2)17-14(20)19-9-5-11-12(19)4-8-18(11)13-15-6-3-7-16-13/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,17,20)/t11-,12+/m0/s1.
What are the key properties of (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide?
(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide has a molecular weight of 275.36 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide is sourced from PubChem (CID 97459396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).