4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine

C8H13N5 — CID 59631600

IUPAC4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(N[C@H]2CCNC2)n1
InChIInChI=1S/C8H13N5/c9-8-11-4-2-7(13-8)12-6-1-3-10-5-6/h2,4,6,10H,1,3,5H2,(H3,9,11,12,13)/t6-/m0/s1
InChIKeyGHNOFPTUISNCFA-LURJTMIESA-N
MW179.23 g/mol
LogP-0.17
Rot. Bonds2

About 4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine

4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine (PubChem CID 59631600) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine
PubChem CID59631600
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(N[C@H]2CCNC2)n1
InChIInChI=1S/C8H13N5/c9-8-11-4-2-7(13-8)12-6-1-3-10-5-6/h2,4,6,10H,1,3,5H2,(H3,9,11,12,13)/t6-/m0/s1
InChIKeyGHNOFPTUISNCFA-LURJTMIESA-N
XLogP-0.17
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine (CID 59631600) is 4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine is Nc1nccc(N[C@H]2CCNC2)n1.
What is the InChIKey of 4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The InChIKey is GHNOFPTUISNCFA-LURJTMIESA-N. The full InChI is InChI=1S/C8H13N5/c9-8-11-4-2-7(13-8)12-6-1-3-10-5-6/h2,4,6,10H,1,3,5H2,(H3,9,11,12,13)/t6-/m0/s1.
What are the key properties of 4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine?
4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine has a molecular weight of 179.23 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3S)-pyrrolidin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59631600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).