(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C16H23N5O — CID 97408097

IUPAC(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCN1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIInChI=1S/C16H23N5O/c1-20-13(15(22)19-8-11-3-4-11)7-12-9-21(10-14(12)20)16-17-5-2-6-18-16/h2,5-6,11-14H,3-4,7-10H2,1H3,(H,19,22)/t12-,13-,14+/m1/s1
InChIKeyXSRGIMFUYLWREZ-MCIONIFRSA-N
MW301.39 g/mol
LogP0.51
Rot. Bonds4

About (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97408097) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97408097
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCN1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIInChI=1S/C16H23N5O/c1-20-13(15(22)19-8-11-3-4-11)7-12-9-21(10-14(12)20)16-17-5-2-6-18-16/h2,5-6,11-14H,3-4,7-10H2,1H3,(H,19,22)/t12-,13-,14+/m1/s1
InChIKeyXSRGIMFUYLWREZ-MCIONIFRSA-N
XLogP0.51
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97408097) is (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CN1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(c3ncccn3)C[C@@H]21.
What is the InChIKey of (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is XSRGIMFUYLWREZ-MCIONIFRSA-N. The full InChI is InChI=1S/C16H23N5O/c1-20-13(15(22)19-8-11-3-4-11)7-12-9-21(10-14(12)20)16-17-5-2-6-18-16/h2,5-6,11-14H,3-4,7-10H2,1H3,(H,19,22)/t12-,13-,14+/m1/s1.
What are the key properties of (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97408097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).